1-[(3S,10R,13S,17S)-3-hydroxy-3-[(4-hydroxyphenyl)methoxy]-10,13-dimethyl-17-prop-2-enyl-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone

C31H42O4 — CID 140692520

IUPAC1-[(3S,10R,13S,17S)-3-hydroxy-3-[(4-hydroxyphenyl)methoxy]-10,13-dimethyl-17-prop-2-enyl-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
SMILESC=CC[C@@]1(C(C)=O)CCC2C3CC=C4C[C@@](O)(OCc5ccc(O)cc5)CC[C@]4(C)C3CC[C@@]21C
InChIInChI=1S/C31H42O4/c1-5-14-30(21(2)32)16-13-27-25-11-8-23-19-31(34,35-20-22-6-9-24(33)10-7-22)18-17-28(23,3)26(25)12-15-29(27,30)4/h5-10,25-27,33-34H,1,11-20H2,2-4H3/t25?,26?,27?,28-,29-,30-,31-/m0/s1
InChIKeyVUUOMGKDNZKHKZ-GRZHLXLJSA-N
MW478.67 g/mol
LogP6.71
Rot. Bonds6

About 1-[(3S,10R,13S,17S)-3-hydroxy-3-[(4-hydroxyphenyl)methoxy]-10,13-dimethyl-17-prop-2-enyl-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone

1-[(3S,10R,13S,17S)-3-hydroxy-3-[(4-hydroxyphenyl)methoxy]-10,13-dimethyl-17-prop-2-enyl-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone (PubChem CID 140692520) has the molecular formula C31H42O4 and a molecular weight of 478.67 g/mol. Its IUPAC name is 1-[(3S,10R,13S,17S)-3-hydroxy-3-[(4-hydroxyphenyl)methoxy]-10,13-dimethyl-17-prop-2-enyl-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone.

Molecular Properties

Compound Name1-[(3S,10R,13S,17S)-3-hydroxy-3-[(4-hydroxyphenyl)methoxy]-10,13-dimethyl-17-prop-2-enyl-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
PubChem CID140692520
Molecular FormulaC31H42O4
Molecular Weight478.67 g/mol
Exact Mass478.31
IUPAC Name1-[(3S,10R,13S,17S)-3-hydroxy-3-[(4-hydroxyphenyl)methoxy]-10,13-dimethyl-17-prop-2-enyl-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
SMILESC=CC[C@@]1(C(C)=O)CCC2C3CC=C4C[C@@](O)(OCc5ccc(O)cc5)CC[C@]4(C)C3CC[C@@]21C
InChIInChI=1S/C31H42O4/c1-5-14-30(21(2)32)16-13-27-25-11-8-23-19-31(34,35-20-22-6-9-24(33)10-7-22)18-17-28(23,3)26(25)12-15-29(27,30)4/h5-10,25-27,33-34H,1,11-20H2,2-4H3/t25?,26?,27?,28-,29-,30-,31-/m0/s1
InChIKeyVUUOMGKDNZKHKZ-GRZHLXLJSA-N
XLogP6.71
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.67
LogP ≤ 56.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-[3-hydroxy-3-[(4-hydroxyphenyl)methoxy]-10,13,17-trimethyl-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 90189155
1-(17-benzyl-3-hydroxy-10,13-dimethyl-3-phenylmethoxy-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl)ethanone
CID 118417066
1-[(3S,10R,13S,17S)-3-[(4-fluorophenyl)methoxy]-3-hydroxy-10,13,17-trimethyl-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 140692526
1-[(3S,10R,13S,17S)-3-[(4-bromophenyl)methoxy]-3-hydroxy-10,13,17-trimethyl-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 140692574
1-[(3S,10R,13S,17S)-3-[(4-ethylphenyl)methoxy]-3,17-dihydroxy-10,13-dimethyl-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 140692516
1-[3-hydroxy-3-[(4-methoxyphenyl)methoxy]-10,13,17-trimethyl-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 118417038
1-[(8R,9S,10R,13S,14S,17R)-17-ethoxy-3-[(4-fluorophenyl)methoxy]-3-hydroxy-10,13-dimethyl-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 118417087
1-[(8R,9S,10R,13S,14S,17R)-3-[(4-bromophenyl)methoxy]-17-ethoxy-3-hydroxy-10,13-dimethyl-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 118417079
1-[(3S,8R,9S,10R,13S,14S,17R)-17-benzyl-3-hydroxy-3-methoxy-10,13-dimethyl-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 121349212
1-[(3S,10R,13S,17S)-3-hydroxy-10,13-dimethyl-3-[(4-methylphenyl)methoxy]-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone
CID 140692527
1-[(3S,10R,13S,17S)-3-[(4-ethoxyphenyl)methoxy]-3-hydroxy-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone
CID 140692566
1-[3-[(4-ethoxyphenyl)methoxy]-3-hydroxy-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone
CID 90189076

Frequently Asked Questions

What is the IUPAC name of 1-[(3S,10R,13S,17S)-3-hydroxy-3-[(4-hydroxyphenyl)methoxy]-10,13-dimethyl-17-prop-2-enyl-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone?
The IUPAC name of 1-[(3S,10R,13S,17S)-3-hydroxy-3-[(4-hydroxyphenyl)methoxy]-10,13-dimethyl-17-prop-2-enyl-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone (CID 140692520) is 1-[(3S,10R,13S,17S)-3-hydroxy-3-[(4-hydroxyphenyl)methoxy]-10,13-dimethyl-17-prop-2-enyl-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone.
What is the SMILES notation for 1-[(3S,10R,13S,17S)-3-hydroxy-3-[(4-hydroxyphenyl)methoxy]-10,13-dimethyl-17-prop-2-enyl-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone?
The canonical SMILES for 1-[(3S,10R,13S,17S)-3-hydroxy-3-[(4-hydroxyphenyl)methoxy]-10,13-dimethyl-17-prop-2-enyl-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone is C=CC[C@@]1(C(C)=O)CCC2C3CC=C4C[C@@](O)(OCc5ccc(O)cc5)CC[C@]4(C)C3CC[C@@]21C.
What is the InChIKey of 1-[(3S,10R,13S,17S)-3-hydroxy-3-[(4-hydroxyphenyl)methoxy]-10,13-dimethyl-17-prop-2-enyl-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone?
The InChIKey is VUUOMGKDNZKHKZ-GRZHLXLJSA-N. The full InChI is InChI=1S/C31H42O4/c1-5-14-30(21(2)32)16-13-27-25-11-8-23-19-31(34,35-20-22-6-9-24(33)10-7-22)18-17-28(23,3)26(25)12-15-29(27,30)4/h5-10,25-27,33-34H,1,11-20H2,2-4H3/t25?,26?,27?,28-,29-,30-,31-/m0/s1.
What are the key properties of 1-[(3S,10R,13S,17S)-3-hydroxy-3-[(4-hydroxyphenyl)methoxy]-10,13-dimethyl-17-prop-2-enyl-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone?
1-[(3S,10R,13S,17S)-3-hydroxy-3-[(4-hydroxyphenyl)methoxy]-10,13-dimethyl-17-prop-2-enyl-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone has a molecular weight of 478.67 g/mol, XLogP of 6.71, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,10R,13S,17S)-3-hydroxy-3-[(4-hydroxyphenyl)methoxy]-10,13-dimethyl-17-prop-2-enyl-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone is sourced from PubChem (CID 140692520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).