17-(5-hydroxy-2,5-dimethylhexan-2-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

C27H46O2 — CID 78091904

IUPAC17-(5-hydroxy-2,5-dimethylhexan-2-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
SMILESCC(C)(O)CCC(C)(C)C1CCC2C3CC=C4CC(O)CCC4(C)C3CCC21C
InChIInChI=1S/C27H46O2/c1-24(2,15-16-25(3,4)29)23-10-9-21-20-8-7-18-17-19(28)11-13-26(18,5)22(20)12-14-27(21,23)6/h7,19-23,28-29H,8-17H2,1-6H3
InChIKeySKYVNELHIOWAOL-UHFFFAOYSA-N
MW402.66 g/mol
LogP6.50
Rot. Bonds4

About 17-(5-hydroxy-2,5-dimethylhexan-2-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

17-(5-hydroxy-2,5-dimethylhexan-2-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol (PubChem CID 78091904) has the molecular formula C27H46O2 and a molecular weight of 402.66 g/mol. Its IUPAC name is 17-(5-hydroxy-2,5-dimethylhexan-2-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol.

Molecular Properties

Compound Name17-(5-hydroxy-2,5-dimethylhexan-2-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
PubChem CID78091904
Molecular FormulaC27H46O2
Molecular Weight402.66 g/mol
Exact Mass402.35
IUPAC Name17-(5-hydroxy-2,5-dimethylhexan-2-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
SMILESCC(C)(O)CCC(C)(C)C1CCC2C3CC=C4CC(O)CCC4(C)C3CCC21C
InChIInChI=1S/C27H46O2/c1-24(2,15-16-25(3,4)29)23-10-9-21-20-8-7-18-17-19(28)11-13-26(18,5)22(20)12-14-27(21,23)6/h7,19-23,28-29H,8-17H2,1-6H3
InChIKeySKYVNELHIOWAOL-UHFFFAOYSA-N
XLogP6.50
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.66
LogP ≤ 56.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 17-(5-hydroxy-2,5-dimethylhexan-2-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol with MolForge

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Related Compounds

acetylene;(17R)-17-(2,6-dimethylheptan-2-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 142587440
7-[(3S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]octane-1,7-diol
CID 71576627
(3S,10R,13R,17S)-17-(4-hydroxy-4-methylpentyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 71509526
(10R)-17-(5-hydroxy-5-methylhexyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 145230544
(3S,8S,9S,10R,13R,14S,17S)-17-(4-hydroxy-4-methylpentyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 146180825
(3S,8S,9S,10R,13S,14S,17S)-17-[(2S)-2-hydroxy-7-methyloctan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 68548286
(3S,10R,13R,17R)-17-[(2R)-5-hydroxy-5-methylhexan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 89434227
(6S)-6-[(3S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptane-1,6-diol
CID 58100330
(3S,10R,13R,17R)-17-[(3S)-6-hydroxy-6-methylhept-1-en-3-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 144728669
(3S,8R,9S,10R,13S,14S,17S)-17-(hydroxyamino)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 87650155
(13R,17R)-17-(3,3-difluoro-4-hydroxy-4-methylpentyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 144728651
(14S)-17-(3,3-difluoro-4-hydroxy-4-methylpentyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 144728818

Frequently Asked Questions

What is the IUPAC name of 17-(5-hydroxy-2,5-dimethylhexan-2-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol?
The IUPAC name of 17-(5-hydroxy-2,5-dimethylhexan-2-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol (CID 78091904) is 17-(5-hydroxy-2,5-dimethylhexan-2-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol.
What is the SMILES notation for 17-(5-hydroxy-2,5-dimethylhexan-2-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol?
The canonical SMILES for 17-(5-hydroxy-2,5-dimethylhexan-2-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol is CC(C)(O)CCC(C)(C)C1CCC2C3CC=C4CC(O)CCC4(C)C3CCC21C.
What is the InChIKey of 17-(5-hydroxy-2,5-dimethylhexan-2-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol?
The InChIKey is SKYVNELHIOWAOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H46O2/c1-24(2,15-16-25(3,4)29)23-10-9-21-20-8-7-18-17-19(28)11-13-26(18,5)22(20)12-14-27(21,23)6/h7,19-23,28-29H,8-17H2,1-6H3.
What are the key properties of 17-(5-hydroxy-2,5-dimethylhexan-2-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol?
17-(5-hydroxy-2,5-dimethylhexan-2-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol has a molecular weight of 402.66 g/mol, XLogP of 6.50, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 17-(5-hydroxy-2,5-dimethylhexan-2-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol is sourced from PubChem (CID 78091904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).