1-[(1S,4R)-1-hydroxy-4-[(3S,5S,8S,10S,13R,14S,17R)-3-hydroxy-3,10,13-trimethyl-1,2,4,5,6,7,8,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentyl]cyclopropane-1-carbonitrile

C29H45NO2 — CID 167490260

IUPAC1-[(1S,4R)-1-hydroxy-4-[(3S,5S,8S,10S,13R,14S,17R)-3-hydroxy-3,10,13-trimethyl-1,2,4,5,6,7,8,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentyl]cyclopropane-1-carbonitrile
SMILESC[C@H](CC[C@H](O)C1(C#N)CC1)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@](C)(O)CC[C@]4(C)C3=CC[C@]12C
InChIInChI=1S/C29H45NO2/c1-19(5-10-25(31)29(18-30)15-16-29)22-8-9-23-21-7-6-20-17-26(2,32)13-14-27(20,3)24(21)11-12-28(22,23)4/h11,19-23,25,31-32H,5-10,12-17H2,1-4H3/t19-,20+,21+,22-,23+,25+,26+,27+,28-/m1/s1
InChIKeyFAGBVGKYTSAMBB-OTBLELRWSA-N
MW439.68 g/mol
LogP6.40
Rot. Bonds5

About 1-[(1S,4R)-1-hydroxy-4-[(3S,5S,8S,10S,13R,14S,17R)-3-hydroxy-3,10,13-trimethyl-1,2,4,5,6,7,8,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentyl]cyclopropane-1-carbonitrile

1-[(1S,4R)-1-hydroxy-4-[(3S,5S,8S,10S,13R,14S,17R)-3-hydroxy-3,10,13-trimethyl-1,2,4,5,6,7,8,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentyl]cyclopropane-1-carbonitrile (PubChem CID 167490260) has the molecular formula C29H45NO2 and a molecular weight of 439.68 g/mol. Its IUPAC name is 1-[(1S,4R)-1-hydroxy-4-[(3S,5S,8S,10S,13R,14S,17R)-3-hydroxy-3,10,13-trimethyl-1,2,4,5,6,7,8,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentyl]cyclopropane-1-carbonitrile.

Molecular Properties

Compound Name1-[(1S,4R)-1-hydroxy-4-[(3S,5S,8S,10S,13R,14S,17R)-3-hydroxy-3,10,13-trimethyl-1,2,4,5,6,7,8,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentyl]cyclopropane-1-carbonitrile
PubChem CID167490260
Molecular FormulaC29H45NO2
Molecular Weight439.68 g/mol
Exact Mass439.35
IUPAC Name1-[(1S,4R)-1-hydroxy-4-[(3S,5S,8S,10S,13R,14S,17R)-3-hydroxy-3,10,13-trimethyl-1,2,4,5,6,7,8,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentyl]cyclopropane-1-carbonitrile
SMILESC[C@H](CC[C@H](O)C1(C#N)CC1)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@](C)(O)CC[C@]4(C)C3=CC[C@]12C
InChIInChI=1S/C29H45NO2/c1-19(5-10-25(31)29(18-30)15-16-29)22-8-9-23-21-7-6-20-17-26(2,32)13-14-27(20,3)24(21)11-12-28(22,23)4/h11,19-23,25,31-32H,5-10,12-17H2,1-4H3/t19-,20+,21+,22-,23+,25+,26+,27+,28-/m1/s1
InChIKeyFAGBVGKYTSAMBB-OTBLELRWSA-N
XLogP6.40
TPSA64.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.68
LogP ≤ 56.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-[(1S,4R)-1-hydroxy-4-[(3S,5S,8S,10S,13R,14S,17R)-3-hydroxy-3,10,13-trimethyl-1,2,4,5,6,7,8,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentyl]cyclopropane-1-carbonitrile with MolForge

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Related Compounds

(3S,10S,14S)-17-[(2R,5R)-5-hydroxy-6-methylheptan-2-yl]-3,10,13-trimethyl-1,2,4,5,6,7,8,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol
CID 167490480
(4R)-4-[(3S,5S,8S,10S,14S,17R)-3-hydroxy-3,10,13-trimethyl-1,2,4,5,6,7,8,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanal
CID 167490049
(3R,5S,8S,10S,13S,14S,17S)-17-(1-hydroxyethyl)-3,10,13-trimethyl-1,2,4,5,6,7,8,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol
CID 146522397
(3S,5S,8S,13R,14S,17R)-3-ethyl-17-[(2R,5R)-5-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,4,5,6,7,8,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol
CID 168939492
(3R,5R,8S,10S,13S,14S,17Z)-17-ethylidene-3,10,13-trimethyl-2,4,5,6,7,8,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ol;(3R,5R,8S,10S,13S,14S,17S)-17-(1-hydroxyethyl)-3,10,13-trimethyl-1,2,4,5,6,7,8,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol;methane
CID 163844718
1-[(1S,4R)-1-hydroxy-4-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-3,10,13-trimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentyl]cyclobutane-1-carbonitrile
CID 167490174
(3S,5S,8S,10S,13R,14S,17R)-3-ethyl-10,13-dimethyl-17-[(2R,5S)-6,6,6-trifluoro-5-hydroxy-5-methylhexan-2-yl]-1,2,4,5,6,7,8,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol
CID 167490257
(3R,5R,8S,10S,13R,14S)-10,13-dimethyl-17-[(2R)-pentan-2-yl]-3-phosphoroso-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
CID 58320998
methyl (4R)-4-[(3R,5R,10S,13R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 118085170
methyl (4S)-4-[(3R,5R,8R,10S,13R,14R,17S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 124898971
[(3S,5S,8S,10S,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 15725468
1-[(3R,5R,8S,10S,13S,14S,17S)-3-hydroxy-3,10,13-trimethyl-1,2,4,5,6,7,8,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-(3-methyl-1,2,4-triazol-4-yl)ethanone
CID 163701967

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,4R)-1-hydroxy-4-[(3S,5S,8S,10S,13R,14S,17R)-3-hydroxy-3,10,13-trimethyl-1,2,4,5,6,7,8,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentyl]cyclopropane-1-carbonitrile?
The IUPAC name of 1-[(1S,4R)-1-hydroxy-4-[(3S,5S,8S,10S,13R,14S,17R)-3-hydroxy-3,10,13-trimethyl-1,2,4,5,6,7,8,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentyl]cyclopropane-1-carbonitrile (CID 167490260) is 1-[(1S,4R)-1-hydroxy-4-[(3S,5S,8S,10S,13R,14S,17R)-3-hydroxy-3,10,13-trimethyl-1,2,4,5,6,7,8,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentyl]cyclopropane-1-carbonitrile.
What is the SMILES notation for 1-[(1S,4R)-1-hydroxy-4-[(3S,5S,8S,10S,13R,14S,17R)-3-hydroxy-3,10,13-trimethyl-1,2,4,5,6,7,8,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentyl]cyclopropane-1-carbonitrile?
The canonical SMILES for 1-[(1S,4R)-1-hydroxy-4-[(3S,5S,8S,10S,13R,14S,17R)-3-hydroxy-3,10,13-trimethyl-1,2,4,5,6,7,8,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentyl]cyclopropane-1-carbonitrile is C[C@H](CC[C@H](O)C1(C#N)CC1)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@](C)(O)CC[C@]4(C)C3=CC[C@]12C.
What is the InChIKey of 1-[(1S,4R)-1-hydroxy-4-[(3S,5S,8S,10S,13R,14S,17R)-3-hydroxy-3,10,13-trimethyl-1,2,4,5,6,7,8,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentyl]cyclopropane-1-carbonitrile?
The InChIKey is FAGBVGKYTSAMBB-OTBLELRWSA-N. The full InChI is InChI=1S/C29H45NO2/c1-19(5-10-25(31)29(18-30)15-16-29)22-8-9-23-21-7-6-20-17-26(2,32)13-14-27(20,3)24(21)11-12-28(22,23)4/h11,19-23,25,31-32H,5-10,12-17H2,1-4H3/t19-,20+,21+,22-,23+,25+,26+,27+,28-/m1/s1.
What are the key properties of 1-[(1S,4R)-1-hydroxy-4-[(3S,5S,8S,10S,13R,14S,17R)-3-hydroxy-3,10,13-trimethyl-1,2,4,5,6,7,8,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentyl]cyclopropane-1-carbonitrile?
1-[(1S,4R)-1-hydroxy-4-[(3S,5S,8S,10S,13R,14S,17R)-3-hydroxy-3,10,13-trimethyl-1,2,4,5,6,7,8,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentyl]cyclopropane-1-carbonitrile has a molecular weight of 439.68 g/mol, XLogP of 6.40, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,4R)-1-hydroxy-4-[(3S,5S,8S,10S,13R,14S,17R)-3-hydroxy-3,10,13-trimethyl-1,2,4,5,6,7,8,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentyl]cyclopropane-1-carbonitrile is sourced from PubChem (CID 167490260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).