(E)-1-cyclopropyl-4-(3,10,13-trimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl)pent-2-en-1-ol

C28H42O — CID 143725626

IUPAC(E)-1-cyclopropyl-4-(3,10,13-trimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl)pent-2-en-1-ol
SMILESCC1CCC2(C)C(=CC=C3C2CCC2(C)C3CCC2C(C)/C=C/C(O)C2CC2)C1
InChIInChI=1S/C28H42O/c1-18-13-15-27(3)21(17-18)8-9-22-24-11-10-23(28(24,4)16-14-25(22)27)19(2)5-12-26(29)20-6-7-20/h5,8-9,12,18-20,23-26,29H,6-7,10-11,13-17H2,1-4H3/b12-5+
InChIKeyKJTAHGOMSBMLEI-LFYBBSHMSA-N
MW394.64 g/mol
LogP7.08
Rot. Bonds4

About (E)-1-cyclopropyl-4-(3,10,13-trimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl)pent-2-en-1-ol

(E)-1-cyclopropyl-4-(3,10,13-trimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl)pent-2-en-1-ol (PubChem CID 143725626) has the molecular formula C28H42O and a molecular weight of 394.64 g/mol. Its IUPAC name is (E)-1-cyclopropyl-4-(3,10,13-trimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl)pent-2-en-1-ol.

Molecular Properties

Compound Name(E)-1-cyclopropyl-4-(3,10,13-trimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl)pent-2-en-1-ol
PubChem CID143725626
Molecular FormulaC28H42O
Molecular Weight394.64 g/mol
Exact Mass394.32
IUPAC Name(E)-1-cyclopropyl-4-(3,10,13-trimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl)pent-2-en-1-ol
SMILESCC1CCC2(C)C(=CC=C3C2CCC2(C)C3CCC2C(C)/C=C/C(O)C2CC2)C1
InChIInChI=1S/C28H42O/c1-18-13-15-27(3)21(17-18)8-9-22-24-11-10-23(28(24,4)16-14-25(22)27)19(2)5-12-26(29)20-6-7-20/h5,8-9,12,18-20,23-26,29H,6-7,10-11,13-17H2,1-4H3/b12-5+
InChIKeyKJTAHGOMSBMLEI-LFYBBSHMSA-N
XLogP7.08
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.64
LogP ≤ 57.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (E)-1-cyclopropyl-4-(3,10,13-trimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl)pent-2-en-1-ol with MolForge

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Related Compounds

17-[(E)-5,6-dimethylhept-3-en-2-yl]-3,10,13-trimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene
CID 20763018
(1S,4S)-4-[(9S,10R,13R,14R,17R)-3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-cyclopropylpent-2-en-1-ol
CID 90772227
(3R,9S,10R,13S,14S,17S)-17-[(E,2S,5S)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 124897130
(3S,9S,10R,13R,14R,17R)-17-[(2R,5S)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 70544775
(3S,9S,10R,13R,14R,17S)-17-[(E,2S,5S)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 163000930
(9R,10R,13R,14R,17S)-17-[(E)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 163000927
(3S,10R,13R)-17-(5,6-dimethylhept-3-en-2-yl)-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 91171783
(3S,9S,10R,13R,14S,17R)-17-[(Z,2S,5R)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 125126218
(3S,9R,10R,13R,14R,17R)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 7094294
(10R,13R)-17-(5,6-dimethylhept-3-en-2-yl)-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol;hydrate
CID 146159234
17-[(E)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-3-propan-2-yl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene
CID 142350114
(3R,9S,10R,13R,14R,17R)-10,13-dimethyl-17-[(E,2R)-6-methylhept-3-en-2-yl]-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 70410550

Frequently Asked Questions

What is the IUPAC name of (E)-1-cyclopropyl-4-(3,10,13-trimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl)pent-2-en-1-ol?
The IUPAC name of (E)-1-cyclopropyl-4-(3,10,13-trimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl)pent-2-en-1-ol (CID 143725626) is (E)-1-cyclopropyl-4-(3,10,13-trimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl)pent-2-en-1-ol.
What is the SMILES notation for (E)-1-cyclopropyl-4-(3,10,13-trimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl)pent-2-en-1-ol?
The canonical SMILES for (E)-1-cyclopropyl-4-(3,10,13-trimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl)pent-2-en-1-ol is CC1CCC2(C)C(=CC=C3C2CCC2(C)C3CCC2C(C)/C=C/C(O)C2CC2)C1.
What is the InChIKey of (E)-1-cyclopropyl-4-(3,10,13-trimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl)pent-2-en-1-ol?
The InChIKey is KJTAHGOMSBMLEI-LFYBBSHMSA-N. The full InChI is InChI=1S/C28H42O/c1-18-13-15-27(3)21(17-18)8-9-22-24-11-10-23(28(24,4)16-14-25(22)27)19(2)5-12-26(29)20-6-7-20/h5,8-9,12,18-20,23-26,29H,6-7,10-11,13-17H2,1-4H3/b12-5+.
What are the key properties of (E)-1-cyclopropyl-4-(3,10,13-trimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl)pent-2-en-1-ol?
(E)-1-cyclopropyl-4-(3,10,13-trimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl)pent-2-en-1-ol has a molecular weight of 394.64 g/mol, XLogP of 7.08, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-cyclopropyl-4-(3,10,13-trimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl)pent-2-en-1-ol is sourced from PubChem (CID 143725626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).