[(7R,8R,9S,10R,13S,14R,17R)-7,13-dimethyl-3-nitroso-1,2,3,6,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]methanol

C20H31NO2 — CID 91090812

IUPAC[(7R,8R,9S,10R,13S,14R,17R)-7,13-dimethyl-3-nitroso-1,2,3,6,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]methanol
SMILESC[C@@H]1CC2=CC(N=O)CC[C@@H]2[C@H]2CC[C@]3(C)[C@H](CO)CC[C@@H]3[C@@H]21
InChIInChI=1S/C20H31NO2/c1-12-9-13-10-15(21-23)4-5-16(13)17-7-8-20(2)14(11-22)3-6-18(20)19(12)17/h10,12,14-19,22H,3-9,11H2,1-2H3/t12-,14+,15?,16+,17-,18-,19-,20-/m1/s1
InChIKeyYPSGOSBQPGBSTI-ZJFAHCKZSA-N
MW317.47 g/mol
LogP4.55
Rot. Bonds2

About [(7R,8R,9S,10R,13S,14R,17R)-7,13-dimethyl-3-nitroso-1,2,3,6,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]methanol

[(7R,8R,9S,10R,13S,14R,17R)-7,13-dimethyl-3-nitroso-1,2,3,6,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]methanol (PubChem CID 91090812) has the molecular formula C20H31NO2 and a molecular weight of 317.47 g/mol. Its IUPAC name is [(7R,8R,9S,10R,13S,14R,17R)-7,13-dimethyl-3-nitroso-1,2,3,6,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]methanol.

Molecular Properties

Compound Name[(7R,8R,9S,10R,13S,14R,17R)-7,13-dimethyl-3-nitroso-1,2,3,6,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]methanol
PubChem CID91090812
Molecular FormulaC20H31NO2
Molecular Weight317.47 g/mol
Exact Mass317.24
IUPAC Name[(7R,8R,9S,10R,13S,14R,17R)-7,13-dimethyl-3-nitroso-1,2,3,6,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]methanol
SMILESC[C@@H]1CC2=CC(N=O)CC[C@@H]2[C@H]2CC[C@]3(C)[C@H](CO)CC[C@@H]3[C@@H]21
InChIInChI=1S/C20H31NO2/c1-12-9-13-10-15(21-23)4-5-16(13)17-7-8-20(2)14(11-22)3-6-18(20)19(12)17/h10,12,14-19,22H,3-9,11H2,1-2H3/t12-,14+,15?,16+,17-,18-,19-,20-/m1/s1
InChIKeyYPSGOSBQPGBSTI-ZJFAHCKZSA-N
XLogP4.55
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.47
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [(7R,8R,9S,10R,13S,14R,17R)-7,13-dimethyl-3-nitroso-1,2,3,6,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]methanol with MolForge

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Related Compounds

[(3Z,7R,8R,9S,10R,13S,14R,17R)-3-hydroxyimino-7,13-dimethyl-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]methanol
CID 86759646
(3-hydroxy-7,13-dimethyl-1,2,3,6,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl) methyl carbonate
CID 170031683
[(7R,8R,9S,10R,13S,14R,17R)-7,13-dimethyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]methyl undecanoate
CID 70168366
[(7R,8R,9S,10R,13S,14S,17S)-7,13-dimethyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] propanoate
CID 101235228
[(7R,9S,14S,17S)-7,13-dimethyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
CID 22534
(8R,9S,10R,13S,14S,17S)-17-[(1R)-1-hydroxybut-3-enyl]-7,13-dimethyl-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 70215900
(7R,8R,9S,10R,13S,14R,17S)-7,13-dimethyl-17-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 70168939
(7R,8R,9S,10R,13S,14S,17S)-2-ethynyl-17-hydroxy-7,13-dimethyl-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 87963576
(7R,8R,9S,10R,13S,14S,17S)-17-hydroxy-7,13-dimethyl-3,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-2H-cyclopenta[a]phenanthren-1-one
CID 23618146
(7R,8R,9S,10R,13S,14S)-7,13-dimethyl-1,2,3,6,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene
CID 22795304
(7S,8R,9S,10R,13S,14S,17S)-17-amino-7-ethyl-13-methyl-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 70881736
(7R,8R,9S,10R,13S,14S,17S)-17-azido-17-hydroxy-7,13-dimethyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one
CID 164781690

Frequently Asked Questions

What is the IUPAC name of [(7R,8R,9S,10R,13S,14R,17R)-7,13-dimethyl-3-nitroso-1,2,3,6,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]methanol?
The IUPAC name of [(7R,8R,9S,10R,13S,14R,17R)-7,13-dimethyl-3-nitroso-1,2,3,6,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]methanol (CID 91090812) is [(7R,8R,9S,10R,13S,14R,17R)-7,13-dimethyl-3-nitroso-1,2,3,6,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]methanol.
What is the SMILES notation for [(7R,8R,9S,10R,13S,14R,17R)-7,13-dimethyl-3-nitroso-1,2,3,6,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]methanol?
The canonical SMILES for [(7R,8R,9S,10R,13S,14R,17R)-7,13-dimethyl-3-nitroso-1,2,3,6,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]methanol is C[C@@H]1CC2=CC(N=O)CC[C@@H]2[C@H]2CC[C@]3(C)[C@H](CO)CC[C@@H]3[C@@H]21.
What is the InChIKey of [(7R,8R,9S,10R,13S,14R,17R)-7,13-dimethyl-3-nitroso-1,2,3,6,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]methanol?
The InChIKey is YPSGOSBQPGBSTI-ZJFAHCKZSA-N. The full InChI is InChI=1S/C20H31NO2/c1-12-9-13-10-15(21-23)4-5-16(13)17-7-8-20(2)14(11-22)3-6-18(20)19(12)17/h10,12,14-19,22H,3-9,11H2,1-2H3/t12-,14+,15?,16+,17-,18-,19-,20-/m1/s1.
What are the key properties of [(7R,8R,9S,10R,13S,14R,17R)-7,13-dimethyl-3-nitroso-1,2,3,6,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]methanol?
[(7R,8R,9S,10R,13S,14R,17R)-7,13-dimethyl-3-nitroso-1,2,3,6,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]methanol has a molecular weight of 317.47 g/mol, XLogP of 4.55, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(7R,8R,9S,10R,13S,14R,17R)-7,13-dimethyl-3-nitroso-1,2,3,6,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]methanol is sourced from PubChem (CID 91090812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).