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

C40H70O2 — CID 160846941

IUPAC9-[[(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
SMILESCC(=O)C(CCCCCCO[C@H]1CC[C@@]2(C)C(=CC[C@H]3C4CCC(C(C)CCCC(C)C)[C@@]4(C)CCC32)C1)CC(C)C
InChIInChI=1S/C40H70O2/c1-28(2)14-13-15-30(5)36-19-20-37-35-18-17-33-27-34(21-23-39(33,7)38(35)22-24-40(36,37)8)42-25-12-10-9-11-16-32(31(6)41)26-29(3)4/h17,28-30,32,34-38H,9-16,18-27H2,1-8H3/t30?,32?,34-,35-,36?,37?,38?,39-,40+/m0/s1
InChIKeySITKUJWFYUFSGQ-LEIJMIQFSA-N
MW583.00 g/mol
LogP11.61
Rot. Bonds16

About 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

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 (PubChem CID 160846941) has the molecular formula C40H70O2 and a molecular weight of 583.00 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name9-[[(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
PubChem CID160846941
Molecular FormulaC40H70O2
Molecular Weight583.00 g/mol
Exact Mass582.54
IUPAC Name9-[[(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
SMILESCC(=O)C(CCCCCCO[C@H]1CC[C@@]2(C)C(=CC[C@H]3C4CCC(C(C)CCCC(C)C)[C@@]4(C)CCC32)C1)CC(C)C
InChIInChI=1S/C40H70O2/c1-28(2)14-13-15-30(5)36-19-20-37-35-18-17-33-27-34(21-23-39(33,7)38(35)22-24-40(36,37)8)42-25-12-10-9-11-16-32(31(6)41)26-29(3)4/h17,28-30,32,34-38H,9-16,18-27H2,1-8H3/t30?,32?,34-,35-,36?,37?,38?,39-,40+/m0/s1
InChIKeySITKUJWFYUFSGQ-LEIJMIQFSA-N
XLogP11.61
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.00
LogP ≤ 511.61
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 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 with MolForge

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Related Compounds

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
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-[[(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
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
(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
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
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
(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
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
2-[[(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]ethanamine
CID 123838095

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(=O)C(CCCCCCO[C@H]1CC[C@@]2(C)C(=CC[C@H]3C4CCC(C(C)CCCC(C)C)[C@@]4(C)CCC32)C1)CC(C)C.
What is the InChIKey of 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?
The InChIKey is SITKUJWFYUFSGQ-LEIJMIQFSA-N. The full InChI is InChI=1S/C40H70O2/c1-28(2)14-13-15-30(5)36-19-20-37-35-18-17-33-27-34(21-23-39(33,7)38(35)22-24-40(36,37)8)42-25-12-10-9-11-16-32(31(6)41)26-29(3)4/h17,28-30,32,34-38H,9-16,18-27H2,1-8H3/t30?,32?,34-,35-,36?,37?,38?,39-,40+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 583.00 g/mol, XLogP of 11.61, 16 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 160846941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).