ethane;(6R)-3-hydroxy-6-[(5S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]heptanenitrile

C30H55NO2 — CID 167490427

IUPACethane;(6R)-3-hydroxy-6-[(5S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]heptanenitrile
SMILESCC.CC.C[C@H](CCC(O)CC#N)C1CCC2C3CC[C@H]4CC(O)CCC4(C)C3CCC21C
InChIInChI=1S/C26H43NO2.2C2H6/c1-17(4-6-19(28)12-15-27)22-8-9-23-21-7-5-18-16-20(29)10-13-25(18,2)24(21)11-14-26(22,23)3;2*1-2/h17-24,28-29H,4-14,16H2,1-3H3;2*1-2H3/t17-,18+,19?,20?,21?,22?,23?,24?,25?,26?;;/m1../s1
InChIKeyLQXVJPNYMJLSPA-RRZAQOPDSA-N
MW461.78 g/mol
LogP7.75
Rot. Bonds5

About ethane;(6R)-3-hydroxy-6-[(5S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]heptanenitrile

ethane;(6R)-3-hydroxy-6-[(5S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]heptanenitrile (PubChem CID 167490427) has the molecular formula C30H55NO2 and a molecular weight of 461.78 g/mol. Its IUPAC name is ethane;(6R)-3-hydroxy-6-[(5S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]heptanenitrile.

Molecular Properties

Compound Nameethane;(6R)-3-hydroxy-6-[(5S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]heptanenitrile
PubChem CID167490427
Molecular FormulaC30H55NO2
Molecular Weight461.78 g/mol
Exact Mass461.42
IUPAC Nameethane;(6R)-3-hydroxy-6-[(5S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]heptanenitrile
SMILESCC.CC.C[C@H](CCC(O)CC#N)C1CCC2C3CC[C@H]4CC(O)CCC4(C)C3CCC21C
InChIInChI=1S/C26H43NO2.2C2H6/c1-17(4-6-19(28)12-15-27)22-8-9-23-21-7-5-18-16-20(29)10-13-25(18,2)24(21)11-14-26(22,23)3;2*1-2/h17-24,28-29H,4-14,16H2,1-3H3;2*1-2H3/t17-,18+,19?,20?,21?,22?,23?,24?,25?,26?;;/m1../s1
InChIKeyLQXVJPNYMJLSPA-RRZAQOPDSA-N
XLogP7.75
TPSA64.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.78
LogP ≤ 57.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze ethane;(6R)-3-hydroxy-6-[(5S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]heptanenitrile with MolForge

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Related Compounds

(6R)-3-hydroxy-6-[(5S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]heptanenitrile
CID 167490428
(3S,9S,13R,14S,17R)-17-[(2R)-5-hydroxyhexan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 163531547
(3S,5S,10S,13R)-10,13-dimethyl-17-(5-methylhexan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 23424997
(3S,8R,9S,10S,13R,14S,17R)-17-[(2R,5S)-5-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 170101122
(3S,5R,8R,9S,10S,13R,14S,17R)-17-[(2R,5S)-5-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 135212131
10,13-dimethyl-17-(5-propan-2-ylhept-6-yn-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 23545490
2-ethyl-3-hydroxy-6-(3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)heptanenitrile
CID 167490328
(3R,5S,8R,9R,10R,13S,14R,17S)-17-[(2R,5S)-5,6-dimethylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 125029996
(3R,5S)-17-(5,6-dimethylheptan-2-yl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 23425988
(3S,8R,10S,13R)-17-[(5R)-5,6-dimethylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 46783688
(3R,5R,10S,13R,17R)-17-[(2R,5S)-5,6-dimethylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 91750284
(3R,10S,13R)-10,13-dimethyl-17-pentan-2-yl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 70998507

Frequently Asked Questions

What is the IUPAC name of ethane;(6R)-3-hydroxy-6-[(5S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]heptanenitrile?
The IUPAC name of ethane;(6R)-3-hydroxy-6-[(5S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]heptanenitrile (CID 167490427) is ethane;(6R)-3-hydroxy-6-[(5S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]heptanenitrile.
What is the SMILES notation for ethane;(6R)-3-hydroxy-6-[(5S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]heptanenitrile?
The canonical SMILES for ethane;(6R)-3-hydroxy-6-[(5S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]heptanenitrile is CC.CC.C[C@H](CCC(O)CC#N)C1CCC2C3CC[C@H]4CC(O)CCC4(C)C3CCC21C.
What is the InChIKey of ethane;(6R)-3-hydroxy-6-[(5S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]heptanenitrile?
The InChIKey is LQXVJPNYMJLSPA-RRZAQOPDSA-N. The full InChI is InChI=1S/C26H43NO2.2C2H6/c1-17(4-6-19(28)12-15-27)22-8-9-23-21-7-5-18-16-20(29)10-13-25(18,2)24(21)11-14-26(22,23)3;2*1-2/h17-24,28-29H,4-14,16H2,1-3H3;2*1-2H3/t17-,18+,19?,20?,21?,22?,23?,24?,25?,26?;;/m1../s1.
What are the key properties of ethane;(6R)-3-hydroxy-6-[(5S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]heptanenitrile?
ethane;(6R)-3-hydroxy-6-[(5S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]heptanenitrile has a molecular weight of 461.78 g/mol, XLogP of 7.75, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(6R)-3-hydroxy-6-[(5S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]heptanenitrile is sourced from PubChem (CID 167490427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).