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

C26H40O — CID 167169577

IUPAC10,13-dimethyl-17-[(2E)-5-methylhexa-2,4-dienyl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
SMILESCC(C)=C/C=C/CC1CCC2C3CC=C4CC(O)CCC4(C)C3CCC12C
InChIInChI=1S/C26H40O/c1-18(2)7-5-6-8-19-10-12-23-22-11-9-20-17-21(27)13-15-26(20,4)24(22)14-16-25(19,23)3/h5-7,9,19,21-24,27H,8,10-17H2,1-4H3/b6-5+
InChIKeyZWHXYPTVSYLIKG-AATRIKPKSA-N
MW368.61 g/mol
LogP6.84
Rot. Bonds3

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

10,13-dimethyl-17-[(2E)-5-methylhexa-2,4-dienyl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol (PubChem CID 167169577) has the molecular formula C26H40O and a molecular weight of 368.61 g/mol. Its IUPAC name is 10,13-dimethyl-17-[(2E)-5-methylhexa-2,4-dienyl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol.

Molecular Properties

Compound Name10,13-dimethyl-17-[(2E)-5-methylhexa-2,4-dienyl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
PubChem CID167169577
Molecular FormulaC26H40O
Molecular Weight368.61 g/mol
Exact Mass368.31
IUPAC Name10,13-dimethyl-17-[(2E)-5-methylhexa-2,4-dienyl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
SMILESCC(C)=C/C=C/CC1CCC2C3CC=C4CC(O)CCC4(C)C3CCC12C
InChIInChI=1S/C26H40O/c1-18(2)7-5-6-8-19-10-12-23-22-11-9-20-17-21(27)13-15-26(20,4)24(22)14-16-25(19,23)3/h5-7,9,19,21-24,27H,8,10-17H2,1-4H3/b6-5+
InChIKeyZWHXYPTVSYLIKG-AATRIKPKSA-N
XLogP6.84
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.61
LogP ≤ 56.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 10,13-dimethyl-17-[(2E)-5-methylhexa-2,4-dienyl]-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

10,13-dimethyl-17-(3-methylbutyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 134455184
17-(3,3-difluoropropyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 178166015
(3S,8S,9S,10R,13R,14S)-17-[(2E)-2-hydroxyiminopropyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 10783733
(3S,8S,9R,10R,13S,14R,17R)-17-amino-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 7235978
(10R,13S)-17-amino-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 17369985
(3R,8R,9S,10R,13R,14R,17R)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol
CID 968809
(3S,8R,9R,10R,13S,14R,17S)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol
CID 11872753
(3S,8R,9R,10R,13R,14S,17R)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol
CID 163018791
(9S,10R,14S,17R)-10,13-dimethyl-17-prop-1-en-2-yl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 145230579
(3S,8S,9S,10R,13S,14S,17R)-10,13-dimethyl-17-prop-1-en-2-yl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 10852787
(3S,8S,9S,10R,13R,14S,17S)-17-hexyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 146180832
(13R,14S)-17-(3,3-difluoropentyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 144728545

Frequently Asked Questions

What is the IUPAC name of 10,13-dimethyl-17-[(2E)-5-methylhexa-2,4-dienyl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol?
The IUPAC name of 10,13-dimethyl-17-[(2E)-5-methylhexa-2,4-dienyl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol (CID 167169577) is 10,13-dimethyl-17-[(2E)-5-methylhexa-2,4-dienyl]-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 10,13-dimethyl-17-[(2E)-5-methylhexa-2,4-dienyl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol?
The canonical SMILES for 10,13-dimethyl-17-[(2E)-5-methylhexa-2,4-dienyl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol is CC(C)=C/C=C/CC1CCC2C3CC=C4CC(O)CCC4(C)C3CCC12C.
What is the InChIKey of 10,13-dimethyl-17-[(2E)-5-methylhexa-2,4-dienyl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol?
The InChIKey is ZWHXYPTVSYLIKG-AATRIKPKSA-N. The full InChI is InChI=1S/C26H40O/c1-18(2)7-5-6-8-19-10-12-23-22-11-9-20-17-21(27)13-15-26(20,4)24(22)14-16-25(19,23)3/h5-7,9,19,21-24,27H,8,10-17H2,1-4H3/b6-5+.
What are the key properties of 10,13-dimethyl-17-[(2E)-5-methylhexa-2,4-dienyl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol?
10,13-dimethyl-17-[(2E)-5-methylhexa-2,4-dienyl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol has a molecular weight of 368.61 g/mol, XLogP of 6.84, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 10,13-dimethyl-17-[(2E)-5-methylhexa-2,4-dienyl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol is sourced from PubChem (CID 167169577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).