3-[(1S,4S)-4-hydroxy-5-(hydroxymethyl)cyclohex-2-en-1-yl]oxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-7-ol

C34H56O4 — CID 42622286

IUPAC3-[(1S,4S)-4-hydroxy-5-(hydroxymethyl)cyclohex-2-en-1-yl]oxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-7-ol
SMILESCC(C)CCC[C@@H](C)C1CCC2C3C(O)C=C4CC(O[C@@H]5C=C[C@H](O)C(CO)C5)CCC4(C)C3CCC21C
InChIInChI=1S/C34H56O4/c1-21(2)7-6-8-22(3)27-10-11-28-32-29(14-16-34(27,28)5)33(4)15-13-26(18-24(33)19-31(32)37)38-25-9-12-30(36)23(17-25)20-35/h9,12,19,21-23,25-32,35-37H,6-8,10-11,13-18,20H2,1-5H3/t22-,23?,25-,26?,27?,28?,29?,30+,31?,32?,33?,34?/m1/s1
InChIKeyCPKDNOVXWZYKDC-ACHCOQNZSA-N
MW528.82 g/mol
LogP6.68
Rot. Bonds8

About 3-[(1S,4S)-4-hydroxy-5-(hydroxymethyl)cyclohex-2-en-1-yl]oxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-7-ol

3-[(1S,4S)-4-hydroxy-5-(hydroxymethyl)cyclohex-2-en-1-yl]oxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-7-ol (PubChem CID 42622286) has the molecular formula C34H56O4 and a molecular weight of 528.82 g/mol. Its IUPAC name is 3-[(1S,4S)-4-hydroxy-5-(hydroxymethyl)cyclohex-2-en-1-yl]oxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-7-ol.

Molecular Properties

Compound Name3-[(1S,4S)-4-hydroxy-5-(hydroxymethyl)cyclohex-2-en-1-yl]oxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-7-ol
PubChem CID42622286
Molecular FormulaC34H56O4
Molecular Weight528.82 g/mol
Exact Mass528.42
IUPAC Name3-[(1S,4S)-4-hydroxy-5-(hydroxymethyl)cyclohex-2-en-1-yl]oxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-7-ol
SMILESCC(C)CCC[C@@H](C)C1CCC2C3C(O)C=C4CC(O[C@@H]5C=C[C@H](O)C(CO)C5)CCC4(C)C3CCC21C
InChIInChI=1S/C34H56O4/c1-21(2)7-6-8-22(3)27-10-11-28-32-29(14-16-34(27,28)5)33(4)15-13-26(18-24(33)19-31(32)37)38-25-9-12-30(36)23(17-25)20-35/h9,12,19,21-23,25-32,35-37H,6-8,10-11,13-18,20H2,1-5H3/t22-,23?,25-,26?,27?,28?,29?,30+,31?,32?,33?,34?/m1/s1
InChIKeyCPKDNOVXWZYKDC-ACHCOQNZSA-N
XLogP6.68
TPSA69.92 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.82
LogP ≤ 56.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-[(1S,4S)-4-hydroxy-5-(hydroxymethyl)cyclohex-2-en-1-yl]oxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-7-ol with MolForge

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Related Compounds

[(3R,8S,9S,10R,13R,14S,17R)-7-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 11236143
[(3S,7S,8R,9R,10R,13R,14R,17S)-7-hydroxy-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 125031709
[(10R,13R,17R)-7-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 54243603
(3S,7S,8S,9S,10R,13R,14S)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,7-diol
CID 71748931
(3S,7R,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,7-diol;hydrate
CID 141498232
4-[[(8S,9S,10R,13R,14S,17R)-7-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4-oxobutanoic acid
CID 22826218
2-[[(3S,7R,8S,9S,10R,13R,14S,17R)-7-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-1-morpholin-4-ylethanone
CID 118707219
acetyloxymethyl 2-[[(3S,7R,8S,9S,10R,13R,14S,17R)-7-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]acetate
CID 118707226
3,7-dimethoxy-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
CID 91744694
(7R,8S,9S,10R,13R,14S,17R)-7-hydroperoxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 21310513
[(3R,7R,8S,9S,10R,13R,14S,17R)-7-acetyloxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 163078507
[(3R,7S,8S,9S,10R,13R,14S,17R)-7-acetyloxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 163078506

Frequently Asked Questions

What is the IUPAC name of 3-[(1S,4S)-4-hydroxy-5-(hydroxymethyl)cyclohex-2-en-1-yl]oxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-7-ol?
The IUPAC name of 3-[(1S,4S)-4-hydroxy-5-(hydroxymethyl)cyclohex-2-en-1-yl]oxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-7-ol (CID 42622286) is 3-[(1S,4S)-4-hydroxy-5-(hydroxymethyl)cyclohex-2-en-1-yl]oxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-7-ol.
What is the SMILES notation for 3-[(1S,4S)-4-hydroxy-5-(hydroxymethyl)cyclohex-2-en-1-yl]oxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-7-ol?
The canonical SMILES for 3-[(1S,4S)-4-hydroxy-5-(hydroxymethyl)cyclohex-2-en-1-yl]oxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-7-ol is CC(C)CCC[C@@H](C)C1CCC2C3C(O)C=C4CC(O[C@@H]5C=C[C@H](O)C(CO)C5)CCC4(C)C3CCC21C.
What is the InChIKey of 3-[(1S,4S)-4-hydroxy-5-(hydroxymethyl)cyclohex-2-en-1-yl]oxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-7-ol?
The InChIKey is CPKDNOVXWZYKDC-ACHCOQNZSA-N. The full InChI is InChI=1S/C34H56O4/c1-21(2)7-6-8-22(3)27-10-11-28-32-29(14-16-34(27,28)5)33(4)15-13-26(18-24(33)19-31(32)37)38-25-9-12-30(36)23(17-25)20-35/h9,12,19,21-23,25-32,35-37H,6-8,10-11,13-18,20H2,1-5H3/t22-,23?,25-,26?,27?,28?,29?,30+,31?,32?,33?,34?/m1/s1.
What are the key properties of 3-[(1S,4S)-4-hydroxy-5-(hydroxymethyl)cyclohex-2-en-1-yl]oxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-7-ol?
3-[(1S,4S)-4-hydroxy-5-(hydroxymethyl)cyclohex-2-en-1-yl]oxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-7-ol has a molecular weight of 528.82 g/mol, XLogP of 6.68, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S,4S)-4-hydroxy-5-(hydroxymethyl)cyclohex-2-en-1-yl]oxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-7-ol is sourced from PubChem (CID 42622286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).