CAS No.3877-86-9,CUCURBITACIN D Suppliers

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Basic Information

Molecular Structure:
CAS No.:	3877-86-9
Name:	CUCURBITACIN D
Article Data:	4

Formula:	C30H44 O7
Molecular Weight:	516.675
Synonyms:	19-Nor-9b,10a-lanosta-5,23-diene-3,11,22-trione, 2b,16a,20,25-tetrahydroxy-9-methyl- (7CI,8CI);(+)-Cucurbitacin D; Cucurbitacin D; Cucurbitacine D; Elatericin A; ElatericineA; NSC 308606; NSC 521776
Density:	1.24 g/cm3
Melting Point:	151-152ºC
Boiling Point:	684 °C at 760 mmHg
Flash Point:	381.4 °C
Hazard Symbols:	Xi
Safety:	Poison by ingestion, subcutaneous, intravenous, and intraperitoneal routes. When heated to decomposition it emits acrid smoke and fumes.
PSA:	132.13000
LogP:	2.92850

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Chemistry

Molecule structure of Elatericin A (CAS NO.3877-86-9) :

IUPAC Name: (2S,8S,9R,10R,13R,14S,16R,17R)-17-[(E,2R)-2,6-dihydroxy-6-methyl-3-oxohept-4-en-2-yl]-2,16-dihydroxy-4,4,9,13,14-pentamethyl-2,7,8,10,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-3,11-dione
Molecular Weight: 516.66616 g/mol
Molecular Formula: C₃₀H₄₄O₇
Density: 1.24 g/cm³
Boiling Point: 684 °C at 760 mmHg
Flash Point: 381.4 °C
Index of Refraction: 1.582
Molar Refractivity: 138.8 cm³
Molar Volume: 415.6 cm³
Polarizability: 55.02*10^-24cm³
Surface Tension: 55.8 dyne/cm
Enthalpy of Vaporization: 114.75 kJ/mol
Vapour Pressure: 1.16E-21 mmHg at 25 °C
XLogP3-AA: 2.1
H-Bond Donor: 4
H-Bond Acceptor: 7
Rotatable Bond Count: 4
Tautomer Count: 8
Exact Mass: 516.308704
MonoIsotopic Mass: 516.308704
Topological Polar Surface Area: 132
Heavy Atom Count: 37
Complexity: 1100
Defined Atom StereoCenter Count: 9
Defined Bond StereoCenter Count: 1
Covalently-Bonded Unit Count: 1
Canonical SMILES: CC1(C2=CCC3C4(CC(C(C4(CC(=O)C3(C2CC(C1=O)O)C)C)C(C)(C(=O)C=CC(C)(C)O)O)
O)C)C
Isomeric SMILES: C[C@@]12C[C@H]([C@@H]([C@]1(CC(=O)[C@@]3([C@H]2CC=C4[C@H]3C[C@@H](C(=O)C4(C)C)O)C)C)[C@](C)(C(=O)/C=C/C(C)(C)O)O)O
InChIKey: SRPHMISUTWFFKJ-QJNWWGCFSA-N

Toxicity Data With Reference

1.	orl-rat LD50:8200 µg/kg	AIPTAK Archives Internationales de Pharmacodynamie et de Therapie. 130 (1961),315.
2.	ipr-rat LD50:1300 µg/kg	AIPTAK Archives Internationales de Pharmacodynamie et de Therapie. 130 (1961),315.
3.	scu-rat LD50:3400 µg/kg	AIPTAK Archives Internationales de Pharmacodynamie et de Therapie. 130 (1961),315.
4.	orl-mus LD50:5 mg/kg	CHTPBA Chimica Therapeutica. 4 (1969),459.
5.	ipr-mus LD50:1750 µg/kg	AIPTAK Archives Internationales de Pharmacodynamie et de Therapie. 130 (1961),315.
6.	scu-mus LD50:4600 µg/kg	AIPTAK Archives Internationales de Pharmacodynamie et de Therapie. 130 (1961),315.
7.	ivn-mus LD50:960 µg/kg	AIPTAK Archives Internationales de Pharmacodynamie et de Therapie. 130 (1961),315.
8.	ivn-dog LD50:1000 µg/kg	AIPTAK Archives Internationales de Pharmacodynamie et de Therapie. 130 (1961),315.
9.	ivn-cat LD50:900 µg/kg	AIPTAK Archives Internationales de Pharmacodynamie et de Therapie. 130 (1961),315.

Safety Profile

Poison by ingestion, subcutaneous, intravenous, and intraperitoneal routes. When heated to decomposition it emits acrid smoke and fumes.
Hazard Codes: Irritant Xi

Specification

Elatericin A (CAS NO.3877-86-9) is also called 308606 ; 521776 ; Cucurbitacin D ; Cucurbitacine (D) ; Elatericine A ; NSC 308606 ; NSC 521776 ; 19-Nor-9-beta,10-alpha-lanosta-5,23-diene-3,11,22-trione, 9-methyl-2-beta,16-alpha,20,25-tetrahydroxy- ; 19-Norlanosta-5,23-diene-3,11,22-trione, 2,16,20,25-tetrahydroxy-9-methyl-, (2beta,9beta,10alpha,16alpha,23E)- (9CI) . Elatericin A (CAS NO.3877-86-9) is high toxic. It is flammable. It will emission pungent stimulate smoke by fire. So the storage environment should be ventilate, low-temperature and dry. Keep Elatericin A (CAS NO.3877-86-9) separate from raw materials of food.