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

C27H44O2 — CID 123915535

IUPAC17-(5-hydroxyoct-7-en-2-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
SMILESC=CCC(O)CCC(C)C1CCC2C3CC=C4CC(O)CCC4(C)C3CCC12C
InChIInChI=1S/C27H44O2/c1-5-6-20(28)9-7-18(2)23-11-12-24-22-10-8-19-17-21(29)13-15-26(19,3)25(22)14-16-27(23,24)4/h5,8,18,20-25,28-29H,1,6-7,9-17H2,2-4H3
InChIKeyBIRHAZZARLOZKU-UHFFFAOYSA-N
MW400.65 g/mol
LogP6.28
Rot. Bonds6

About 17-(5-hydroxyoct-7-en-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-hydroxyoct-7-en-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 123915535) has the molecular formula C27H44O2 and a molecular weight of 400.65 g/mol. Its IUPAC name is 17-(5-hydroxyoct-7-en-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-hydroxyoct-7-en-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 CID123915535
Molecular FormulaC27H44O2
Molecular Weight400.65 g/mol
Exact Mass400.33
IUPAC Name17-(5-hydroxyoct-7-en-2-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
SMILESC=CCC(O)CCC(C)C1CCC2C3CC=C4CC(O)CCC4(C)C3CCC12C
InChIInChI=1S/C27H44O2/c1-5-6-20(28)9-7-18(2)23-11-12-24-22-10-8-19-17-21(29)13-15-26(19,3)25(22)14-16-27(23,24)4/h5,8,18,20-25,28-29H,1,6-7,9-17H2,2-4H3
InChIKeyBIRHAZZARLOZKU-UHFFFAOYSA-N
XLogP6.28
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.65
LogP ≤ 56.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 17-(5-hydroxyoct-7-en-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

ethane;17-(5-hydroxyhexan-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 168939384
(3S,8S,9S,10R,13R,14S,17R)-17-[(2R)-hept-6-en-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 70690407
(10R,13R)-17-[(2R,5S)-5-hydroxy-6-methylheptan-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 155573646
(3S,10R,13R)-17-[(5S)-5-hydroxy-6-methylheptan-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 118082139
(3S,10R,13R,14S)-17-[(2R,5R)-5-hydroxy-6-methylheptan-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 16759975
(3S,10R,13R,17R)-17-[(2R,5S)-5-[(1S)-1-hydroxyethyl]-6-methylheptan-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 137455376
(3S,8S,9S,10R,13R,14S,17R)-17-[(2R)-5-tert-butyl-6,6-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 139376822
(3S,14S,17R)-17-[(2R,5R)-5,6-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 163959849
(10R,13R)-17-(5,6-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 58691107
(3S,10R,13R,17R)-10,13-dimethyl-17-[(2S)-6-methyl-5-propan-2-ylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 23424994
(3S,8R,9R,10R,13S,14R,17R)-17-[(2R,5R)-5,6-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 163015457
(3S,8S,9R,10R,13S,14S,17S)-10,13-dimethyl-17-[(2R,5S)-5-[(1S,2S)-2-methylcyclopropyl]hexan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 163041890

Frequently Asked Questions

What is the IUPAC name of 17-(5-hydroxyoct-7-en-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-hydroxyoct-7-en-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 123915535) is 17-(5-hydroxyoct-7-en-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-hydroxyoct-7-en-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-hydroxyoct-7-en-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 C=CCC(O)CCC(C)C1CCC2C3CC=C4CC(O)CCC4(C)C3CCC12C.
What is the InChIKey of 17-(5-hydroxyoct-7-en-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 BIRHAZZARLOZKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H44O2/c1-5-6-20(28)9-7-18(2)23-11-12-24-22-10-8-19-17-21(29)13-15-26(19,3)25(22)14-16-27(23,24)4/h5,8,18,20-25,28-29H,1,6-7,9-17H2,2-4H3.
What are the key properties of 17-(5-hydroxyoct-7-en-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-hydroxyoct-7-en-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 400.65 g/mol, XLogP of 6.28, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 17-(5-hydroxyoct-7-en-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 123915535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).