(8R,9R,10R,13S,14S)-3-hydroxy-7-hydroxyimino-10,13-dimethyl-2,3,4,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-one

C19H27NO3 — CID 173236377

IUPAC(8R,9R,10R,13S,14S)-3-hydroxy-7-hydroxyimino-10,13-dimethyl-2,3,4,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-one
SMILESC[C@]12CCC(O)CC1=CC(=NO)[C@@H]1[C@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIInChI=1S/C19H27NO3/c1-18-7-5-12(21)9-11(18)10-15(20-23)17-13-3-4-16(22)19(13,2)8-6-14(17)18/h10,12-14,17,21,23H,3-9H2,1-2H3/t12?,13-,14+,17-,18-,19-/m0/s1
InChIKeyBNMNSEHDOZJCFM-MBKAGASGSA-N
MW317.43 g/mol
LogP3.32
Rot. Bonds

About (8R,9R,10R,13S,14S)-3-hydroxy-7-hydroxyimino-10,13-dimethyl-2,3,4,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-one

(8R,9R,10R,13S,14S)-3-hydroxy-7-hydroxyimino-10,13-dimethyl-2,3,4,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-one (PubChem CID 173236377) has the molecular formula C19H27NO3 and a molecular weight of 317.43 g/mol. Its IUPAC name is (8R,9R,10R,13S,14S)-3-hydroxy-7-hydroxyimino-10,13-dimethyl-2,3,4,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-one.

Molecular Properties

Compound Name(8R,9R,10R,13S,14S)-3-hydroxy-7-hydroxyimino-10,13-dimethyl-2,3,4,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-one
PubChem CID173236377
Molecular FormulaC19H27NO3
Molecular Weight317.43 g/mol
Exact Mass317.20
IUPAC Name(8R,9R,10R,13S,14S)-3-hydroxy-7-hydroxyimino-10,13-dimethyl-2,3,4,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-one
SMILESC[C@]12CCC(O)CC1=CC(=NO)[C@@H]1[C@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIInChI=1S/C19H27NO3/c1-18-7-5-12(21)9-11(18)10-15(20-23)17-13-3-4-16(22)19(13,2)8-6-14(17)18/h10,12-14,17,21,23H,3-9H2,1-2H3/t12?,13-,14+,17-,18-,19-/m0/s1
InChIKeyBNMNSEHDOZJCFM-MBKAGASGSA-N
XLogP3.32
TPSA69.89 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.43
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (8R,9R,10R,13S,14S)-3-hydroxy-7-hydroxyimino-10,13-dimethyl-2,3,4,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-one with MolForge

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Related Compounds

2-[[(3S,8R,9S,10R,13S,14S)-3-hydroxy-10,13-dimethyl-17-oxo-2,3,4,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-7-ylidene]amino]oxyacetic acid
CID 87478816
(3S,7R,10R)-3,7-dihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
CID 71216162
(3R,7S,8R,9S,10R,13S,14S)-3,7-dihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
CID 11544015
(3R,7R,8R,9S,10R,13S,14S)-3,7-dihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
CID 12011802
(3R,7R,8R,9S,10S,13R,14S)-3,7-dihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
CID 125462948
(3S,8S,14S)-3-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
CID 23968375
(8R,9R,10R,13S,14S)-7-chloro-3-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
CID 56997684
(3R,8R,10R,13S,14S)-3,10,13-trimethyl-2,3,4,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-7,17-dione
CID 25154197
sodium;hydride;(3S,8R,9S,10R,13S,14S)-3-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one;sulfuric acid
CID 173013746
(3S,8R,9S,10R,13S,14S)-3-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one;propanoic acid
CID 175066347
(3S,8R,9S,10R,13S,14S,17R)-3,17-dihydroxy-10,13-dimethyl-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-7-one
CID 69445143
(3S,10R,13S)-3-methoxy-10,13-dimethyl-2,3,4,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-7,17-dione
CID 11472559

Frequently Asked Questions

What is the IUPAC name of (8R,9R,10R,13S,14S)-3-hydroxy-7-hydroxyimino-10,13-dimethyl-2,3,4,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-one?
The IUPAC name of (8R,9R,10R,13S,14S)-3-hydroxy-7-hydroxyimino-10,13-dimethyl-2,3,4,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-one (CID 173236377) is (8R,9R,10R,13S,14S)-3-hydroxy-7-hydroxyimino-10,13-dimethyl-2,3,4,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-one.
What is the SMILES notation for (8R,9R,10R,13S,14S)-3-hydroxy-7-hydroxyimino-10,13-dimethyl-2,3,4,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-one?
The canonical SMILES for (8R,9R,10R,13S,14S)-3-hydroxy-7-hydroxyimino-10,13-dimethyl-2,3,4,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-one is C[C@]12CCC(O)CC1=CC(=NO)[C@@H]1[C@H]2CC[C@]2(C)C(=O)CC[C@@H]12.
What is the InChIKey of (8R,9R,10R,13S,14S)-3-hydroxy-7-hydroxyimino-10,13-dimethyl-2,3,4,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-one?
The InChIKey is BNMNSEHDOZJCFM-MBKAGASGSA-N. The full InChI is InChI=1S/C19H27NO3/c1-18-7-5-12(21)9-11(18)10-15(20-23)17-13-3-4-16(22)19(13,2)8-6-14(17)18/h10,12-14,17,21,23H,3-9H2,1-2H3/t12?,13-,14+,17-,18-,19-/m0/s1.
What are the key properties of (8R,9R,10R,13S,14S)-3-hydroxy-7-hydroxyimino-10,13-dimethyl-2,3,4,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-one?
(8R,9R,10R,13S,14S)-3-hydroxy-7-hydroxyimino-10,13-dimethyl-2,3,4,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-one has a molecular weight of 317.43 g/mol, XLogP of 3.32, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,9R,10R,13S,14S)-3-hydroxy-7-hydroxyimino-10,13-dimethyl-2,3,4,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-one is sourced from PubChem (CID 173236377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).