17-[(E)-hept-5-en-2-yl]-10-methyl-1,2,3,4,5,6,7,8,9,11,12,13,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-3-ol

C25H42O — CID 142559581

IUPAC17-[(E)-hept-5-en-2-yl]-10-methyl-1,2,3,4,5,6,7,8,9,11,12,13,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-3-ol
SMILESC/C=C/CCC(C)C1CCC2C1CCC1C2CCC2CC(O)CCC21C
InChIInChI=1S/C25H42O/c1-4-5-6-7-17(2)20-10-11-22-21(20)12-13-24-23(22)9-8-18-16-19(26)14-15-25(18,24)3/h4-5,17-24,26H,6-16H2,1-3H3/b5-4+
InChIKeyZFGHVYDBXYKBPQ-SNAWJCMRSA-N
MW358.61 g/mol
LogP6.61
Rot. Bonds4

About 17-[(E)-hept-5-en-2-yl]-10-methyl-1,2,3,4,5,6,7,8,9,11,12,13,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-3-ol

17-[(E)-hept-5-en-2-yl]-10-methyl-1,2,3,4,5,6,7,8,9,11,12,13,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-3-ol (PubChem CID 142559581) has the molecular formula C25H42O and a molecular weight of 358.61 g/mol. Its IUPAC name is 17-[(E)-hept-5-en-2-yl]-10-methyl-1,2,3,4,5,6,7,8,9,11,12,13,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-3-ol.

Molecular Properties

Compound Name17-[(E)-hept-5-en-2-yl]-10-methyl-1,2,3,4,5,6,7,8,9,11,12,13,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-3-ol
PubChem CID142559581
Molecular FormulaC25H42O
Molecular Weight358.61 g/mol
Exact Mass358.32
IUPAC Name17-[(E)-hept-5-en-2-yl]-10-methyl-1,2,3,4,5,6,7,8,9,11,12,13,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-3-ol
SMILESC/C=C/CCC(C)C1CCC2C1CCC1C2CCC2CC(O)CCC21C
InChIInChI=1S/C25H42O/c1-4-5-6-7-17(2)20-10-11-22-21(20)12-13-24-23(22)9-8-18-16-19(26)14-15-25(18,24)3/h4-5,17-24,26H,6-16H2,1-3H3/b5-4+
InChIKeyZFGHVYDBXYKBPQ-SNAWJCMRSA-N
XLogP6.61
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.61
LogP ≤ 56.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 17-[(E)-hept-5-en-2-yl]-10-methyl-1,2,3,4,5,6,7,8,9,11,12,13,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-3-ol with MolForge

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Related Compounds

4-[(5S,10R)-3-hydroxy-10-methyl-1,2,3,4,5,6,7,8,9,11,12,13,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]-N-methylpentanamide
CID 171500098
10,13-dimethyl-17-(5-propan-2-ylhept-5-en-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 25201007
(3R,10S,13R)-10,13-dimethyl-17-pentan-2-yl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 70998507
(3S,5S,10S,13R)-10,13-dimethyl-17-(5-methylhexan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 23424997
(3S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-pentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 151305024
(3S,8R,9S,10S,13R,14S,17R)-17-[(2R,5S)-5-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 170101122
(3S,5R,8R,9S,10S,13R,14S,17R)-17-[(2R,5S)-5-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 135212131
(3R,5R,6S,10R,17R)-10-methyl-17-[(2R)-pent-4-en-2-yl]-1,2,3,4,5,6,7,8,9,11,12,13,14,15,16,17-hexadecahydrocyclopenta[a]phenanthrene-3,6-diol
CID 145429366
(3S,9S,13R,14S,17R)-17-[(2R)-5-hydroxyhexan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 163531547
(E)-6-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]hept-2-enoic acid
CID 86735944
4-[(3R,5R,9S,10S,13R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 70834894
(4R)-4-[(3R,5S,8R,9R,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 11875910

Frequently Asked Questions

What is the IUPAC name of 17-[(E)-hept-5-en-2-yl]-10-methyl-1,2,3,4,5,6,7,8,9,11,12,13,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-3-ol?
The IUPAC name of 17-[(E)-hept-5-en-2-yl]-10-methyl-1,2,3,4,5,6,7,8,9,11,12,13,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-3-ol (CID 142559581) is 17-[(E)-hept-5-en-2-yl]-10-methyl-1,2,3,4,5,6,7,8,9,11,12,13,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-3-ol.
What is the SMILES notation for 17-[(E)-hept-5-en-2-yl]-10-methyl-1,2,3,4,5,6,7,8,9,11,12,13,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-3-ol?
The canonical SMILES for 17-[(E)-hept-5-en-2-yl]-10-methyl-1,2,3,4,5,6,7,8,9,11,12,13,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-3-ol is C/C=C/CCC(C)C1CCC2C1CCC1C2CCC2CC(O)CCC21C.
What is the InChIKey of 17-[(E)-hept-5-en-2-yl]-10-methyl-1,2,3,4,5,6,7,8,9,11,12,13,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-3-ol?
The InChIKey is ZFGHVYDBXYKBPQ-SNAWJCMRSA-N. The full InChI is InChI=1S/C25H42O/c1-4-5-6-7-17(2)20-10-11-22-21(20)12-13-24-23(22)9-8-18-16-19(26)14-15-25(18,24)3/h4-5,17-24,26H,6-16H2,1-3H3/b5-4+.
What are the key properties of 17-[(E)-hept-5-en-2-yl]-10-methyl-1,2,3,4,5,6,7,8,9,11,12,13,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-3-ol?
17-[(E)-hept-5-en-2-yl]-10-methyl-1,2,3,4,5,6,7,8,9,11,12,13,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-3-ol has a molecular weight of 358.61 g/mol, XLogP of 6.61, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 17-[(E)-hept-5-en-2-yl]-10-methyl-1,2,3,4,5,6,7,8,9,11,12,13,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-3-ol is sourced from PubChem (CID 142559581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).