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334616-31-8

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Basic Information
CAS No.: 334616-31-8
Name: N-(2-Aminoethyl) Cyclopamine
Article Data: 1
Molecular Structure:
Molecular Structure of 334616-31-8 (N-(2-Aminoethyl) Cyclopamine)
Formula: C29H46N2O2
Molecular Weight: 454.696
Synonyms: (3S,3'aS,6'S,6aS,9R,11bR)-4'-(2-Aminoethyl)-3',6',10,11b-tetramethyl-spiro[2,3,4,6,6a,6b,7,8,11,11a-decahydro-1H-benzo[a]fluorene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-3-ol. It is off-white solid. It is a deriviative of cyclopamine;
Density: 1.15 g/cm3
Melting Point: 188-200°C
Boiling Point: 589.514 °C at 760 mmHg
Flash Point: 310.327 °C
PSA: 58.72000
LogP: 5.31120
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Specification

The CAS registry number of N-(2-Aminoethyl) cyclopamine is 334616-31-8. It belongs to the product categories of All Inhibitors; Inhibitors; Steroids. This chemical's molecular formula is C29H46N2O2 and molecular weight is 454.69. What's more, its systematic name is (3S,3'aS,6'S,6aS,9R,11bR)-4'-(2-Aminoethyl)-3',6',10,11b-tetramethyl-spiro[2,3,4,6,6a,6b,7,8,11,11a-decahydro-1H-benzo[a]fluorene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-3-ol. It is off-white solid. It is a deriviative of cyclopamine.

Physical properties about N-(2-Aminoethyl) cyclopamine: (1)ACD/LogP: 6.43; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 2.981; (4)ACD/LogD (pH 7.4): 3.678; (5)ACD/BCF (pH 5.5): 16.168; (6)ACD/BCF (pH 7.4): 80.52; (7)ACD/KOC (pH 5.5): 26.766; (8)ACD/KOC (pH 7.4): 133.298; (9)#H bond acceptors: 4; (10)#H bond donors: 3; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 58.72 Å2; (13)Index of Refraction: 1.592; (14)Molar Refractivity: 133.833 cm3; (15)Molar Volume: 395.508 cm3; (16)Surface Tension: 49.415 dyne/cm; (17)Density: 1.15 g/cm3; (18)Flash Point: 310.327 °C; (19)Enthalpy of Vaporization: 100.978 kJ/mol; (20)Boiling Point: 589.514 °C at 760 mmHg; (21)Vapour Pressure: 0 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1) SMILES: C[C@H]1CC2[C@H](C([C@]3(O2)CCC4[C@@H]5CC=C6C[C@H](CC[C@@]6(C5CC4=C3C)C)O)C)N(C1)CCN
(2) InChI: InChI=1/C29H46N2O2/c1-17-13-26-27(31(16-17)12-11-30)19(3)29(33-26)10-8-22-23-6-5-20-14-21(32)7-9-28(20,4)25(23)15-24(22)18(29)2/h5,17,19,21-23,25-27,32H,6-16,30H2,1-4H3/t17-,19?,21-,22?,23-,25?,26?,27-,28-,29-/m0/s1
(3) InChIKey: QCFBFPHBSKOKSL-LZPHRWOPBZ