[(8S,9S,13S,14S,17S)-13-methyl-3-(3-phenylprop-2-enoyloxy)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] 3-phenylprop-2-enoate

C36H36O4 — CID 163070246

IUPAC[(8S,9S,13S,14S,17S)-13-methyl-3-(3-phenylprop-2-enoyloxy)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] 3-phenylprop-2-enoate
SMILESC[C@]12CC[C@@H]3c4ccc(OC(=O)C=Cc5ccccc5)cc4CC[C@@H]3[C@@H]1CC[C@@H]2OC(=O)C=Cc1ccccc1
InChIInChI=1S/C36H36O4/c1-36-23-22-30-29-17-15-28(39-34(37)20-12-25-8-4-2-5-9-25)24-27(29)14-16-31(30)32(36)18-19-33(36)40-35(38)21-13-26-10-6-3-7-11-26/h2-13,15,17,20-21,24,30-33H,14,16,18-19,22-23H2,1H3/t30-,31+,32+,33+,36+/m1/s1
InChIKeyPIUXIDSEUWPIRR-BWIKUZBLSA-N
MW532.68 g/mol
LogP7.79
Rot. Bonds6

About [(8S,9S,13S,14S,17S)-13-methyl-3-(3-phenylprop-2-enoyloxy)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] 3-phenylprop-2-enoate

[(8S,9S,13S,14S,17S)-13-methyl-3-(3-phenylprop-2-enoyloxy)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] 3-phenylprop-2-enoate (PubChem CID 163070246) has the molecular formula C36H36O4 and a molecular weight of 532.68 g/mol. Its IUPAC name is [(8S,9S,13S,14S,17S)-13-methyl-3-(3-phenylprop-2-enoyloxy)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] 3-phenylprop-2-enoate.

Molecular Properties

Compound Name[(8S,9S,13S,14S,17S)-13-methyl-3-(3-phenylprop-2-enoyloxy)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] 3-phenylprop-2-enoate
PubChem CID163070246
Molecular FormulaC36H36O4
Molecular Weight532.68 g/mol
Exact Mass532.26
IUPAC Name[(8S,9S,13S,14S,17S)-13-methyl-3-(3-phenylprop-2-enoyloxy)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] 3-phenylprop-2-enoate
SMILESC[C@]12CC[C@@H]3c4ccc(OC(=O)C=Cc5ccccc5)cc4CC[C@@H]3[C@@H]1CC[C@@H]2OC(=O)C=Cc1ccccc1
InChIInChI=1S/C36H36O4/c1-36-23-22-30-29-17-15-28(39-34(37)20-12-25-8-4-2-5-9-25)24-27(29)14-16-31(30)32(36)18-19-33(36)40-35(38)21-13-26-10-6-3-7-11-26/h2-13,15,17,20-21,24,30-33H,14,16,18-19,22-23H2,1H3/t30-,31+,32+,33+,36+/m1/s1
InChIKeyPIUXIDSEUWPIRR-BWIKUZBLSA-N
XLogP7.79
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.68
LogP ≤ 57.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze [(8S,9S,13S,14S,17S)-13-methyl-3-(3-phenylprop-2-enoyloxy)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] 3-phenylprop-2-enoate with MolForge

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Related Compounds

[(8S,9S,13S,14S,17R)-3-benzoyloxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] benzoate
CID 124919098
[(13S,17R)-17-acetyloxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] benzoate
CID 46195611
[(13S,17S)-17-(3-hydroxypropoxy)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] benzoate
CID 89047880
[(13S,17S)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] pentanoate
CID 169440017
[(8R,9S,13S,14S,17S)-17-acetyloxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] 4-sulfanylbutanoate
CID 101366921
(13-methyl-3-phenylmethoxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl) 2-(dimethylamino)acetate
CID 123736879
[(8R,9S,13S,14S,17S)-17-acetyloxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] 3-cyclopentylpropanoate
CID 122640238
(8R,9S,13S,14S,17S)-3-methoxy-13-methyl-17-[(2-methylpropan-2-yl)oxy]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene
CID 10871617
[(17S)-3,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 144967019
[(13S,17S)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]oxyphosphane
CID 144809032
[(8R,9S,13S,14S,17S)-17-(cyclohexylmethoxycarbonyloxy)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 154375266
(3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl) 3-phenylpropanoate
CID 4079593

Frequently Asked Questions

What is the IUPAC name of [(8S,9S,13S,14S,17S)-13-methyl-3-(3-phenylprop-2-enoyloxy)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] 3-phenylprop-2-enoate?
The IUPAC name of [(8S,9S,13S,14S,17S)-13-methyl-3-(3-phenylprop-2-enoyloxy)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] 3-phenylprop-2-enoate (CID 163070246) is [(8S,9S,13S,14S,17S)-13-methyl-3-(3-phenylprop-2-enoyloxy)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] 3-phenylprop-2-enoate.
What is the SMILES notation for [(8S,9S,13S,14S,17S)-13-methyl-3-(3-phenylprop-2-enoyloxy)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] 3-phenylprop-2-enoate?
The canonical SMILES for [(8S,9S,13S,14S,17S)-13-methyl-3-(3-phenylprop-2-enoyloxy)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] 3-phenylprop-2-enoate is C[C@]12CC[C@@H]3c4ccc(OC(=O)C=Cc5ccccc5)cc4CC[C@@H]3[C@@H]1CC[C@@H]2OC(=O)C=Cc1ccccc1.
What is the InChIKey of [(8S,9S,13S,14S,17S)-13-methyl-3-(3-phenylprop-2-enoyloxy)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] 3-phenylprop-2-enoate?
The InChIKey is PIUXIDSEUWPIRR-BWIKUZBLSA-N. The full InChI is InChI=1S/C36H36O4/c1-36-23-22-30-29-17-15-28(39-34(37)20-12-25-8-4-2-5-9-25)24-27(29)14-16-31(30)32(36)18-19-33(36)40-35(38)21-13-26-10-6-3-7-11-26/h2-13,15,17,20-21,24,30-33H,14,16,18-19,22-23H2,1H3/t30-,31+,32+,33+,36+/m1/s1.
What are the key properties of [(8S,9S,13S,14S,17S)-13-methyl-3-(3-phenylprop-2-enoyloxy)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] 3-phenylprop-2-enoate?
[(8S,9S,13S,14S,17S)-13-methyl-3-(3-phenylprop-2-enoyloxy)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] 3-phenylprop-2-enoate has a molecular weight of 532.68 g/mol, XLogP of 7.79, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(8S,9S,13S,14S,17S)-13-methyl-3-(3-phenylprop-2-enoyloxy)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] 3-phenylprop-2-enoate is sourced from PubChem (CID 163070246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).