1-[[(8S,9S,10R,13R,14S)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-14-methylpentadecan-6-one

C43H76O2 — CID 157171864

IUPAC1-[[(8S,9S,10R,13R,14S)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-14-methylpentadecan-6-one
SMILESCC(C)CCCCCCCC(=O)CCCCCOC1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@]2(C)C([C@@H](C)CCCC(C)C)CC[C@@H]32)C1
InChIInChI=1S/C43H76O2/c1-32(2)17-12-9-8-10-13-20-36(44)21-14-11-15-30-45-37-26-28-42(6)35(31-37)22-23-38-40-25-24-39(34(5)19-16-18-33(3)4)43(40,7)29-27-41(38)42/h22,32-34,37-41H,8-21,23-31H2,1-7H3/t34-,37?,38-,39?,40-,41-,42-,43+/m0/s1
InChIKeyLFXLTWFFHBGXCF-WWHSNQRTSA-N
MW625.08 g/mol
LogP12.93
Rot. Bonds20

About 1-[[(8S,9S,10R,13R,14S)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-14-methylpentadecan-6-one

1-[[(8S,9S,10R,13R,14S)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-14-methylpentadecan-6-one (PubChem CID 157171864) has the molecular formula C43H76O2 and a molecular weight of 625.08 g/mol. Its IUPAC name is 1-[[(8S,9S,10R,13R,14S)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-14-methylpentadecan-6-one.

Molecular Properties

Compound Name1-[[(8S,9S,10R,13R,14S)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-14-methylpentadecan-6-one
PubChem CID157171864
Molecular FormulaC43H76O2
Molecular Weight625.08 g/mol
Exact Mass624.58
IUPAC Name1-[[(8S,9S,10R,13R,14S)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-14-methylpentadecan-6-one
SMILESCC(C)CCCCCCCC(=O)CCCCCOC1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@]2(C)C([C@@H](C)CCCC(C)C)CC[C@@H]32)C1
InChIInChI=1S/C43H76O2/c1-32(2)17-12-9-8-10-13-20-36(44)21-14-11-15-30-45-37-26-28-42(6)35(31-37)22-23-38-40-25-24-39(34(5)19-16-18-33(3)4)43(40,7)29-27-41(38)42/h22,32-34,37-41H,8-21,23-31H2,1-7H3/t34-,37?,38-,39?,40-,41-,42-,43+/m0/s1
InChIKeyLFXLTWFFHBGXCF-WWHSNQRTSA-N
XLogP12.93
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds20
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.08
LogP ≤ 512.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-[[(8S,9S,10R,13R,14S)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-14-methylpentadecan-6-one with MolForge

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Related Compounds

5-[[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]pentanoic acid
CID 175030760
8-[[(3S)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]octane-1-thiol
CID 129026960
8-[[(3R,10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]octan-1-ol
CID 67956785
4-[[(3S,8S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]butan-1-ol
CID 70876511
8-[[(8S,10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]octan-1-ol
CID 121298106
(3S,10R,13R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-3-pentoxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
CID 58232681
9-[[(3S,8S,10R,13R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3-(2-methylpropyl)nonan-2-one
CID 160846941
2-[[(3S,14S)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]ethanol
CID 148672356
2-[[(3R,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]ethanol
CID 99574416
(3R,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-3-(3-methylbutoxy)-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
CID 99567735
4-[5-[[(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]pentoxy]-4-oxobutanoic acid
CID 102210545
15-[[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-N-methylpentadecan-1-amine
CID 129026951

Frequently Asked Questions

What is the IUPAC name of 1-[[(8S,9S,10R,13R,14S)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-14-methylpentadecan-6-one?
The IUPAC name of 1-[[(8S,9S,10R,13R,14S)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-14-methylpentadecan-6-one (CID 157171864) is 1-[[(8S,9S,10R,13R,14S)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-14-methylpentadecan-6-one.
What is the SMILES notation for 1-[[(8S,9S,10R,13R,14S)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-14-methylpentadecan-6-one?
The canonical SMILES for 1-[[(8S,9S,10R,13R,14S)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-14-methylpentadecan-6-one is CC(C)CCCCCCCC(=O)CCCCCOC1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@]2(C)C([C@@H](C)CCCC(C)C)CC[C@@H]32)C1.
What is the InChIKey of 1-[[(8S,9S,10R,13R,14S)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-14-methylpentadecan-6-one?
The InChIKey is LFXLTWFFHBGXCF-WWHSNQRTSA-N. The full InChI is InChI=1S/C43H76O2/c1-32(2)17-12-9-8-10-13-20-36(44)21-14-11-15-30-45-37-26-28-42(6)35(31-37)22-23-38-40-25-24-39(34(5)19-16-18-33(3)4)43(40,7)29-27-41(38)42/h22,32-34,37-41H,8-21,23-31H2,1-7H3/t34-,37?,38-,39?,40-,41-,42-,43+/m0/s1.
What are the key properties of 1-[[(8S,9S,10R,13R,14S)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-14-methylpentadecan-6-one?
1-[[(8S,9S,10R,13R,14S)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-14-methylpentadecan-6-one has a molecular weight of 625.08 g/mol, XLogP of 12.93, 20 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(8S,9S,10R,13R,14S)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-14-methylpentadecan-6-one is sourced from PubChem (CID 157171864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).