(E)-3-[(8R,9S,13S,14S,17S)-17-hydroxy-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-2-yl]-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one

C31H38O6 — CID 101436253

IUPAC(E)-3-[(8R,9S,13S,14S,17S)-17-hydroxy-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-2-yl]-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
SMILESCOc1cc2c(cc1/C=C/C(=O)c1cc(OC)c(OC)c(OC)c1)[C@H]1CC[C@]3(C)[C@@H](O)CC[C@H]3[C@@H]1CC2
InChIInChI=1S/C31H38O6/c1-31-13-12-21-22(24(31)9-11-29(31)33)8-6-18-15-26(34-2)19(14-23(18)21)7-10-25(32)20-16-27(35-3)30(37-5)28(17-20)36-4/h7,10,14-17,21-22,24,29,33H,6,8-9,11-13H2,1-5H3/b10-7+/t21-,22+,24-,29-,31-/m0/s1
InChIKeyBSXOQZWOYJGSBT-XONMMQIXSA-N
MW506.64 g/mol
LogP5.83
Rot. Bonds7

About (E)-3-[(8R,9S,13S,14S,17S)-17-hydroxy-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-2-yl]-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one

(E)-3-[(8R,9S,13S,14S,17S)-17-hydroxy-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-2-yl]-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one (PubChem CID 101436253) has the molecular formula C31H38O6 and a molecular weight of 506.64 g/mol. Its IUPAC name is (E)-3-[(8R,9S,13S,14S,17S)-17-hydroxy-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-2-yl]-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-[(8R,9S,13S,14S,17S)-17-hydroxy-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-2-yl]-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
PubChem CID101436253
Molecular FormulaC31H38O6
Molecular Weight506.64 g/mol
Exact Mass506.27
IUPAC Name(E)-3-[(8R,9S,13S,14S,17S)-17-hydroxy-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-2-yl]-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
SMILESCOc1cc2c(cc1/C=C/C(=O)c1cc(OC)c(OC)c(OC)c1)[C@H]1CC[C@]3(C)[C@@H](O)CC[C@H]3[C@@H]1CC2
InChIInChI=1S/C31H38O6/c1-31-13-12-21-22(24(31)9-11-29(31)33)8-6-18-15-26(34-2)19(14-23(18)21)7-10-25(32)20-16-27(35-3)30(37-5)28(17-20)36-4/h7,10,14-17,21-22,24,29,33H,6,8-9,11-13H2,1-5H3/b10-7+/t21-,22+,24-,29-,31-/m0/s1
InChIKeyBSXOQZWOYJGSBT-XONMMQIXSA-N
XLogP5.83
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.64
LogP ≤ 55.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (E)-3-[(8R,9S,13S,14S,17S)-17-hydroxy-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-2-yl]-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one with MolForge

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Related Compounds

[(8R,9S,13S,14S)-3-methoxy-13-methyl-2-[(E)-3-oxo-3-(3,4,5-trimethoxyphenyl)prop-1-enyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 23642513
[(8R,9S,13S,14S,17S)-3-methoxy-13-methyl-2-[(E)-3-oxo-3-(3,4,5-trimethoxyphenyl)prop-1-enyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 101436248
(E)-1-(2,4-dimethylphenyl)-3-[(8R,9S,13S,14S,17S)-17-hydroxy-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-2-yl]prop-2-en-1-one
CID 101436254
(8R,9S,13S,14S,17S)-13-methyl-2-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
CID 10983460
(8S,9R,13R,14R,17R)-2,3-dimethoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol
CID 133126652
(8R,9S,13S,14S)-2-amino-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol
CID 11415389
(8R,9S,13S,14S,17S)-3-butoxy-2-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol
CID 70796062
(4R,7S,8S,11S,12R,20R,21S,24S,25S,28R)-7,25-dimethylheptacyclo[15.11.0.03,15.04,12.07,11.020,28.021,25]octacosa-1(17),2,15-triene-8,24-diol
CID 11761880
(8R,9S,13S,14S,17R)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-2-carbaldehyde
CID 57220834
CID 169423931
CID 169423931
[(8R,9S,13S,14S,17S)-17-hydroxy-2-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] N-acetylsulfamate
CID 67414045
[(8R,9S,13S,14S,17S)-2-(1,1-difluoroethyl)-17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 11257446

Frequently Asked Questions

What is the IUPAC name of (E)-3-[(8R,9S,13S,14S,17S)-17-hydroxy-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-2-yl]-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one?
The IUPAC name of (E)-3-[(8R,9S,13S,14S,17S)-17-hydroxy-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-2-yl]-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one (CID 101436253) is (E)-3-[(8R,9S,13S,14S,17S)-17-hydroxy-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-2-yl]-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-[(8R,9S,13S,14S,17S)-17-hydroxy-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-2-yl]-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-3-[(8R,9S,13S,14S,17S)-17-hydroxy-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-2-yl]-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one is COc1cc2c(cc1/C=C/C(=O)c1cc(OC)c(OC)c(OC)c1)[C@H]1CC[C@]3(C)[C@@H](O)CC[C@H]3[C@@H]1CC2.
What is the InChIKey of (E)-3-[(8R,9S,13S,14S,17S)-17-hydroxy-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-2-yl]-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one?
The InChIKey is BSXOQZWOYJGSBT-XONMMQIXSA-N. The full InChI is InChI=1S/C31H38O6/c1-31-13-12-21-22(24(31)9-11-29(31)33)8-6-18-15-26(34-2)19(14-23(18)21)7-10-25(32)20-16-27(35-3)30(37-5)28(17-20)36-4/h7,10,14-17,21-22,24,29,33H,6,8-9,11-13H2,1-5H3/b10-7+/t21-,22+,24-,29-,31-/m0/s1.
What are the key properties of (E)-3-[(8R,9S,13S,14S,17S)-17-hydroxy-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-2-yl]-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one?
(E)-3-[(8R,9S,13S,14S,17S)-17-hydroxy-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-2-yl]-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one has a molecular weight of 506.64 g/mol, XLogP of 5.83, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[(8R,9S,13S,14S,17S)-17-hydroxy-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-2-yl]-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 101436253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).