(8R,9R,10R,13S,14S)-7-ethenyl-17-hydroxy-10,13,17-trimethyl-2-nitroso-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one

C22H31NO3 — CID 57319911

IUPAC(8R,9R,10R,13S,14S)-7-ethenyl-17-hydroxy-10,13,17-trimethyl-2-nitroso-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
SMILESC=CC1CC2=CC(=O)C(N=O)C[C@]2(C)[C@@H]2CC[C@@]3(C)[C@@H](CCC3(C)O)[C@H]12
InChIInChI=1S/C22H31NO3/c1-5-13-10-14-11-18(24)17(23-26)12-20(14,2)15-6-8-21(3)16(19(13)15)7-9-22(21,4)25/h5,11,13,15-17,19,25H,1,6-10,12H2,2-4H3/t13?,15-,16+,17?,19-,20+,21+,22?/m1/s1
InChIKeyMEDAWKXIHMVHHT-MJWSNVHASA-N
MW357.49 g/mol
LogP4.43
Rot. Bonds2

About (8R,9R,10R,13S,14S)-7-ethenyl-17-hydroxy-10,13,17-trimethyl-2-nitroso-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one

(8R,9R,10R,13S,14S)-7-ethenyl-17-hydroxy-10,13,17-trimethyl-2-nitroso-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one (PubChem CID 57319911) has the molecular formula C22H31NO3 and a molecular weight of 357.49 g/mol. Its IUPAC name is (8R,9R,10R,13S,14S)-7-ethenyl-17-hydroxy-10,13,17-trimethyl-2-nitroso-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one.

Molecular Properties

Compound Name(8R,9R,10R,13S,14S)-7-ethenyl-17-hydroxy-10,13,17-trimethyl-2-nitroso-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
PubChem CID57319911
Molecular FormulaC22H31NO3
Molecular Weight357.49 g/mol
Exact Mass357.23
IUPAC Name(8R,9R,10R,13S,14S)-7-ethenyl-17-hydroxy-10,13,17-trimethyl-2-nitroso-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
SMILESC=CC1CC2=CC(=O)C(N=O)C[C@]2(C)[C@@H]2CC[C@@]3(C)[C@@H](CCC3(C)O)[C@H]12
InChIInChI=1S/C22H31NO3/c1-5-13-10-14-11-18(24)17(23-26)12-20(14,2)15-6-8-21(3)16(19(13)15)7-9-22(21,4)25/h5,11,13,15-17,19,25H,1,6-10,12H2,2-4H3/t13?,15-,16+,17?,19-,20+,21+,22?/m1/s1
InChIKeyMEDAWKXIHMVHHT-MJWSNVHASA-N
XLogP4.43
TPSA66.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.49
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (8R,9R,10R,13S,14S)-7-ethenyl-17-hydroxy-10,13,17-trimethyl-2-nitroso-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one with MolForge

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Related Compounds

N-[[(8R,9R,10R,13S,14S)-7-ethenyl-17-hydroxy-2-hydroxyimino-10,13,17-trimethyl-1,6,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-ylidene]amino]methanesulfonamide
CID 173340544
(17S)-17-hydroxy-7,10,13,17-tetramethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 24944350
(2R,8R,9S,10R,13R,14R,17S)-17-hydroxy-2,10,13,17-tetramethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 11890293
(7S,8S,9S,10S,13S,14S,17S)-17-hydroxy-7,13,17-trimethyl-3-oxo-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde
CID 88794413
(8S,9S,10S,13S,14R,17S)-17-hydroxy-10,13,17-trimethyl-2-methylidene-1,6,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
CID 7213717
10-[(7R,8R,9S,10R,13S,14S,17S)-17-hydroxy-10,13,17-trimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-7-yl]decanenitrile
CID 20743364
(2R,7R,8R,9S,10R,13S,14S,17S)-17-hydroxy-2,7,10,13-tetramethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 54380979
(8S,9R,10R,13S,14S)-2-hydroxy-7,10,13-trimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 57324801
(8S,9R,10R,13S,14R,17R)-17-hydroxy-10,13,17-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 11869585
(7R,8R,9S,10R,13S,14S,17R)-17-ethynyl-7,17-dihydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 18595696
(2Z,5S,6S,8R,9S,10R,13S,14S,17S)-6,17-dihydroxy-2-(hydroxymethylidene)-10,13,17-trimethyl-1,4,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one
CID 169442277
(8R,9S,10R,13S,14S,17S)-17-hydroxy-10,13,17-trimethyl-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,6-dione
CID 102236914

Frequently Asked Questions

What is the IUPAC name of (8R,9R,10R,13S,14S)-7-ethenyl-17-hydroxy-10,13,17-trimethyl-2-nitroso-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one?
The IUPAC name of (8R,9R,10R,13S,14S)-7-ethenyl-17-hydroxy-10,13,17-trimethyl-2-nitroso-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one (CID 57319911) is (8R,9R,10R,13S,14S)-7-ethenyl-17-hydroxy-10,13,17-trimethyl-2-nitroso-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one.
What is the SMILES notation for (8R,9R,10R,13S,14S)-7-ethenyl-17-hydroxy-10,13,17-trimethyl-2-nitroso-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one?
The canonical SMILES for (8R,9R,10R,13S,14S)-7-ethenyl-17-hydroxy-10,13,17-trimethyl-2-nitroso-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one is C=CC1CC2=CC(=O)C(N=O)C[C@]2(C)[C@@H]2CC[C@@]3(C)[C@@H](CCC3(C)O)[C@H]12.
What is the InChIKey of (8R,9R,10R,13S,14S)-7-ethenyl-17-hydroxy-10,13,17-trimethyl-2-nitroso-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one?
The InChIKey is MEDAWKXIHMVHHT-MJWSNVHASA-N. The full InChI is InChI=1S/C22H31NO3/c1-5-13-10-14-11-18(24)17(23-26)12-20(14,2)15-6-8-21(3)16(19(13)15)7-9-22(21,4)25/h5,11,13,15-17,19,25H,1,6-10,12H2,2-4H3/t13?,15-,16+,17?,19-,20+,21+,22?/m1/s1.
What are the key properties of (8R,9R,10R,13S,14S)-7-ethenyl-17-hydroxy-10,13,17-trimethyl-2-nitroso-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one?
(8R,9R,10R,13S,14S)-7-ethenyl-17-hydroxy-10,13,17-trimethyl-2-nitroso-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one has a molecular weight of 357.49 g/mol, XLogP of 4.43, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,9R,10R,13S,14S)-7-ethenyl-17-hydroxy-10,13,17-trimethyl-2-nitroso-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 57319911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).