3-[(10R,13R,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]phenanthren-7-yl]propane-1,2-diol

C30H52O2 — CID 173415681

IUPAC3-[(10R,13R,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]phenanthren-7-yl]propane-1,2-diol
SMILESCC(C)CCC[C@@H](C)[C@H]1CCC2C3C(CC(O)CO)C=C4CCCC[C@]4(C)C3CC[C@@]21C
InChIInChI=1S/C30H52O2/c1-20(2)9-8-10-21(3)25-12-13-26-28-22(18-24(32)19-31)17-23-11-6-7-15-29(23,4)27(28)14-16-30(25,26)5/h17,20-22,24-28,31-32H,6-16,18-19H2,1-5H3/t21-,22?,24?,25-,26?,27?,28?,29+,30-/m1/s1
InChIKeyFSVXLFAYFXOBID-HUKPDXQCSA-N
MW444.74 g/mol
LogP7.39
Rot. Bonds8

About 3-[(10R,13R,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]phenanthren-7-yl]propane-1,2-diol

3-[(10R,13R,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]phenanthren-7-yl]propane-1,2-diol (PubChem CID 173415681) has the molecular formula C30H52O2 and a molecular weight of 444.74 g/mol. Its IUPAC name is 3-[(10R,13R,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]phenanthren-7-yl]propane-1,2-diol.

Molecular Properties

Compound Name3-[(10R,13R,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]phenanthren-7-yl]propane-1,2-diol
PubChem CID173415681
Molecular FormulaC30H52O2
Molecular Weight444.74 g/mol
Exact Mass444.40
IUPAC Name3-[(10R,13R,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]phenanthren-7-yl]propane-1,2-diol
SMILESCC(C)CCC[C@@H](C)[C@H]1CCC2C3C(CC(O)CO)C=C4CCCC[C@]4(C)C3CC[C@@]21C
InChIInChI=1S/C30H52O2/c1-20(2)9-8-10-21(3)25-12-13-26-28-22(18-24(32)19-31)17-23-11-6-7-15-29(23,4)27(28)14-16-30(25,26)5/h17,20-22,24-28,31-32H,6-16,18-19H2,1-5H3/t21-,22?,24?,25-,26?,27?,28?,29+,30-/m1/s1
InChIKeyFSVXLFAYFXOBID-HUKPDXQCSA-N
XLogP7.39
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.74
LogP ≤ 57.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-[(10R,13R,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]phenanthren-7-yl]propane-1,2-diol with MolForge

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Related Compounds

(10R,13R,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]phenanthren-7-amine
CID 90882273
(8S,9S,10R,13R,14S,17R)-7-ethyl-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 57242586
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;methane
CID 142279133
7-amino-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 4643921
(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
(7R,8S,9S,10R,13R,14S,17R)-7-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3-carbaldehyde
CID 174741503
(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
(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
(3S,8S,9S,10R,13R,14S,17R)-7-bromo-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 57486628
(8S,9S,10R,13R,14S,17S)-17-[(2S,6S)-7-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-7-one
CID 162985572
(8S,9S,10R,13R,14S,17R)-17-[(2R)-7-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-7-one
CID 70181573
(8S,9S,10R,13R,14S,17R)-7-hydroxy-10,13-dimethyl-17-(6-methylheptan-2-yl)-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 138629148

Frequently Asked Questions

What is the IUPAC name of 3-[(10R,13R,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]phenanthren-7-yl]propane-1,2-diol?
The IUPAC name of 3-[(10R,13R,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]phenanthren-7-yl]propane-1,2-diol (CID 173415681) is 3-[(10R,13R,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]phenanthren-7-yl]propane-1,2-diol.
What is the SMILES notation for 3-[(10R,13R,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]phenanthren-7-yl]propane-1,2-diol?
The canonical SMILES for 3-[(10R,13R,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]phenanthren-7-yl]propane-1,2-diol is CC(C)CCC[C@@H](C)[C@H]1CCC2C3C(CC(O)CO)C=C4CCCC[C@]4(C)C3CC[C@@]21C.
What is the InChIKey of 3-[(10R,13R,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]phenanthren-7-yl]propane-1,2-diol?
The InChIKey is FSVXLFAYFXOBID-HUKPDXQCSA-N. The full InChI is InChI=1S/C30H52O2/c1-20(2)9-8-10-21(3)25-12-13-26-28-22(18-24(32)19-31)17-23-11-6-7-15-29(23,4)27(28)14-16-30(25,26)5/h17,20-22,24-28,31-32H,6-16,18-19H2,1-5H3/t21-,22?,24?,25-,26?,27?,28?,29+,30-/m1/s1.
What are the key properties of 3-[(10R,13R,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]phenanthren-7-yl]propane-1,2-diol?
3-[(10R,13R,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]phenanthren-7-yl]propane-1,2-diol has a molecular weight of 444.74 g/mol, XLogP of 7.39, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(10R,13R,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]phenanthren-7-yl]propane-1,2-diol is sourced from PubChem (CID 173415681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).