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[(3S,8S,9S,10R,13R,14S,17S)-10,13-Dimethyl-17-[(E)-3-phenylprop-2-enoyl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate

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Name

[(3S,8S,9S,10R,13R,14S,17S)-10,13-Dimethyl-17-[(E)-3-phenylprop-2-enoyl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate

EINECS N/A
CAS No. 66979-63-3 Density 1.12 g/cm3
PSA N/A LogP N/A
Solubility N/A Melting Point N/A
Formula C30H38O3 Boiling Point 567.7 °C at 760 mmHg
Molecular Weight 446.63 Flash Point 240.4 °C
Transport Information N/A Appearance N/A
Safety Risk Codes N/A
Molecular Structure Molecular Structure of 66979-63-3 ((3S,8S,9S,10R,13S,14S,17S)-10,13-dimethyl-17-[(2E)-3-phenylprop-2-enoyl]-2,3,4,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl acetate (non-preferred name)) Hazard Symbols N/A
Synonyms

N/A

Article Data 5

[(3S,8S,9S,10R,13R,14S,17S)-10,13-Dimethyl-17-[(E)-3-phenylprop-2-enoyl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate Specification

The [(3S, 8S, 9S, 10R, 13R, 14S, 17S)-10, 13-Dimethyl-17-[(E)-3-phenylprop-2-enoyl]-2, 3, 4, 7, 8, 9, 11, 12, 14, 15, 16, 17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate has CAS registry number 66979-63-3. This chemical's molecular formula is C30H38O3 and molecular weight is 446.6209. What's more, its IUPAC name is [(3S, 8S, 9S, 10R, 13S, 14S, 17S)-10, 13-Dimethyl-17-[(E)-3-phenylprop-2-enoyl]-2, 3, 4, 7, 8, 9, 11, 12, 14, 15, 16, 17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate.

Physical properties about [(3S, 8S, 9S, 10R, 13R, 14S, 17S)-10, 13-Dimethyl-17-[(E)-3-phenylprop-2-enoyl]-2, 3, 4, 7, 8, 9, 11, 12, 14, 15, 16, 17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate are: (1)ACD/LogP: 7.71; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 7.71; (4)ACD/LogD (pH 7.4): 7.71; (5)ACD/BCF (pH 5.5): 424478.13; (6)ACD/BCF (pH 7.4): 424478.13; (7)ACD/KOC (pH 5.5): 371527.63; (8)ACD/KOC (pH 7.4): 371527.63; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 43.37 Å2; (13)Index of Refraction: 1.576; (14)Molar Refractivity: 131.19 cm3; (15)Molar Volume: 396 cm3; (16)Polarizability: 52×10-24 cm3; (17)Surface Tension: 46 dyne/cm; (18)Density: 1.12 g/cm3; (19)Flash Point: 240.4 °C; (20)Enthalpy of Vaporization: 85.21 kJ/mol; (21)Boiling Point: 567.7 °C at 760 mmHg; (22)Vapour Pressure: 6.63E-13 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: O=C(O[C@@H]5C/C4=C/C[C@@H]2[C@H](CC[C@@]3([C@@H](C(=O)\C=C\c1ccccc1)CC[C@@H]23)C)[C@@]4(C)CC5)C
(2) InChI: InChI=1/C30H38O3/c1-20(31)33-23-15-17-29(2)22(19-23)10-11-24-25-12-13-27(30(25,3)18-16-26(24)29)28(32)14-9-21-7-5-4-6-8-21/h4-10,14,23-27H,11-13,15-19H2,1-3H3/b14-9+/t23-,24-,25-,26-,27+,29-,30-/m0/s1
(3) InChIKey: FPGBQRAYOLMBRS-KNFXKANEBZ

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