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

C30H47NO2 — CID 167490174

IUPAC1-[(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
SMILESC[C@H](CC[C@H](O)C1(C#N)CCC1)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@](C)(O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C30H47NO2/c1-20(6-11-26(32)30(19-31)13-5-14-30)23-9-10-24-22-8-7-21-18-27(2,33)16-17-28(21,3)25(22)12-15-29(23,24)4/h7,20,22-26,32-33H,5-6,8-18H2,1-4H3/t20-,22+,23-,24+,25+,26+,27+,28+,29-/m1/s1
InChIKeyQXJFPAIYJBPZAL-TWOCBBPNSA-N
MW453.71 g/mol
LogP6.79
Rot. Bonds5

About 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

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 (PubChem CID 167490174) has the molecular formula C30H47NO2 and a molecular weight of 453.71 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[(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
PubChem CID167490174
Molecular FormulaC30H47NO2
Molecular Weight453.71 g/mol
Exact Mass453.36
IUPAC Name1-[(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
SMILESC[C@H](CC[C@H](O)C1(C#N)CCC1)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@](C)(O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C30H47NO2/c1-20(6-11-26(32)30(19-31)13-5-14-30)23-9-10-24-22-8-7-21-18-27(2,33)16-17-28(21,3)25(22)12-15-29(23,24)4/h7,20,22-26,32-33H,5-6,8-18H2,1-4H3/t20-,22+,23-,24+,25+,26+,27+,28+,29-/m1/s1
InChIKeyQXJFPAIYJBPZAL-TWOCBBPNSA-N
XLogP6.79
TPSA64.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.71
LogP ≤ 56.79
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,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 with MolForge

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Related Compounds

1-[(4R)-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]pentanoyl]cyclobutane-1-carbonitrile
CID 167490107
(3S)-3,10,13-trimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol
CID 45044261
(3S,8S,9S,10R,13R,14S)-3,10,13-trimethyl-17-[(2R)-6,6,6-trifluoro-5-hydroxyhexan-2-yl]-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol
CID 138604567
(3S,8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-7,7-difluoro-5-hydroxyoctan-2-yl]-3,10,13-trimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol
CID 135209399
(3S,8S,9S,10R,13R,14S,17R)-17-[(2R)-5-(hydroxymethyl)-6,7-dimethyloctan-2-yl]-3,10,13-trimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol
CID 138605763
(3S,8S,9S,10R,13R,14S,17R)-17-[(5S)-5-hydroxy-6-phenylhexan-2-yl]-3,10,13-trimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol
CID 139401247
(3S,8S,9S,10R,14S,17R)-17-[(2R)-5-hydroxy-5-methylhept-6-en-2-yl]-3,10,13-trimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol
CID 138510864
(3S,8S,9S,10R,13R,14S,17R)-17-[(2R)-5-hydroxy-5-methyloct-7-en-2-yl]-3,10,13-trimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol
CID 86303163
(3S,8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5-cyclobutyl-5-hydroxyhexan-2-yl]-3,10,13-trimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol
CID 166972986
(6R)-6-[(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]-2-methylheptan-2-olate
CID 172574910
(3S,10R,13R,17R)-17-(5-hydroxy-5-methyloctan-2-yl)-3,10,13-trimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol
CID 167213776
(3S,8S,9S,10R,13R,14S,17R)-17-[(2R)-6-ethyl-6-hydroxyoctan-2-yl]-3,10,13-trimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol
CID 138605784

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[C@H](CC[C@H](O)C1(C#N)CCC1)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@](C)(O)CC[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of 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?
The InChIKey is QXJFPAIYJBPZAL-TWOCBBPNSA-N. The full InChI is InChI=1S/C30H47NO2/c1-20(6-11-26(32)30(19-31)13-5-14-30)23-9-10-24-22-8-7-21-18-27(2,33)16-17-28(21,3)25(22)12-15-29(23,24)4/h7,20,22-26,32-33H,5-6,8-18H2,1-4H3/t20-,22+,23-,24+,25+,26+,27+,28+,29-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 453.71 g/mol, XLogP of 6.79, 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,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 is sourced from PubChem (CID 167490174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).