(3S,5S,8R,9S,10S,13R,14R,16E)-3-hydroxy-16-hydroxyimino-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-17-one

C19H29NO3 — CID 11923582

IUPAC(3S,5S,8R,9S,10S,13R,14R,16E)-3-hydroxy-16-hydroxyimino-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
SMILESC[C@]12CC[C@H](O)C[C@@H]1CC[C@H]1[C@H]3C/C(=N\O)C(=O)[C@]3(C)CC[C@@H]12
InChIInChI=1S/C19H29NO3/c1-18-7-5-12(21)9-11(18)3-4-13-14(18)6-8-19(2)15(13)10-16(20-23)17(19)22/h11-15,21,23H,3-10H2,1-2H3/b20-16+/t11-,12-,13+,14-,15+,18-,19+/m0/s1
InChIKeyBSTPERJCWOMXPM-ACLWIOIESA-N
MW319.44 g/mol
LogP3.40
Rot. Bonds

About (3S,5S,8R,9S,10S,13R,14R,16E)-3-hydroxy-16-hydroxyimino-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-17-one

(3S,5S,8R,9S,10S,13R,14R,16E)-3-hydroxy-16-hydroxyimino-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-17-one (PubChem CID 11923582) has the molecular formula C19H29NO3 and a molecular weight of 319.44 g/mol. Its IUPAC name is (3S,5S,8R,9S,10S,13R,14R,16E)-3-hydroxy-16-hydroxyimino-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-17-one.

Molecular Properties

Compound Name(3S,5S,8R,9S,10S,13R,14R,16E)-3-hydroxy-16-hydroxyimino-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
PubChem CID11923582
Molecular FormulaC19H29NO3
Molecular Weight319.44 g/mol
Exact Mass319.21
IUPAC Name(3S,5S,8R,9S,10S,13R,14R,16E)-3-hydroxy-16-hydroxyimino-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
SMILESC[C@]12CC[C@H](O)C[C@@H]1CC[C@H]1[C@H]3C/C(=N\O)C(=O)[C@]3(C)CC[C@@H]12
InChIInChI=1S/C19H29NO3/c1-18-7-5-12(21)9-11(18)3-4-13-14(18)6-8-19(2)15(13)10-16(20-23)17(19)22/h11-15,21,23H,3-10H2,1-2H3/b20-16+/t11-,12-,13+,14-,15+,18-,19+/m0/s1
InChIKeyBSTPERJCWOMXPM-ACLWIOIESA-N
XLogP3.40
TPSA69.89 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.44
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (3S,5S,8R,9S,10S,13R,14R,16E)-3-hydroxy-16-hydroxyimino-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-17-one with MolForge

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Related Compounds

(3S,5S,8R,9S,10S,13S,14S)-3-hydroxy-16-hydroxyimino-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
CID 131875316
(16E)-3-hydroxy-16-hydroxyimino-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
CID 6411352
(3R,5S,8R,9S,10S,13S,14S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthrene-16,17-dione
CID 67024949
(3R,5S,8S,9S,10S,13R,14S)-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthren-16-one
CID 20758703
(3R,5S,8R,9S,10R,13S,14R)-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
CID 25322973
(3R,5R,8S,9S,10S,13S,14S)-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
CID 7056472
(3R,5S,8R,9S,10S,13S,14S,17S)-3,17-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthren-16-one
CID 99601545
(9S,14S)-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
CID 163897462
(3S,5S)-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
CID 11303
(3R,5R,10R,13R)-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
CID 164643675
(3R,10S,13S,16R)-3,16-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
CID 53481634
(3S,5R,8S,9R,10S,13S,14R)-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
CID 129371050

Frequently Asked Questions

What is the IUPAC name of (3S,5S,8R,9S,10S,13R,14R,16E)-3-hydroxy-16-hydroxyimino-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-17-one?
The IUPAC name of (3S,5S,8R,9S,10S,13R,14R,16E)-3-hydroxy-16-hydroxyimino-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-17-one (CID 11923582) is (3S,5S,8R,9S,10S,13R,14R,16E)-3-hydroxy-16-hydroxyimino-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-17-one.
What is the SMILES notation for (3S,5S,8R,9S,10S,13R,14R,16E)-3-hydroxy-16-hydroxyimino-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-17-one?
The canonical SMILES for (3S,5S,8R,9S,10S,13R,14R,16E)-3-hydroxy-16-hydroxyimino-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-17-one is C[C@]12CC[C@H](O)C[C@@H]1CC[C@H]1[C@H]3C/C(=N\O)C(=O)[C@]3(C)CC[C@@H]12.
What is the InChIKey of (3S,5S,8R,9S,10S,13R,14R,16E)-3-hydroxy-16-hydroxyimino-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-17-one?
The InChIKey is BSTPERJCWOMXPM-ACLWIOIESA-N. The full InChI is InChI=1S/C19H29NO3/c1-18-7-5-12(21)9-11(18)3-4-13-14(18)6-8-19(2)15(13)10-16(20-23)17(19)22/h11-15,21,23H,3-10H2,1-2H3/b20-16+/t11-,12-,13+,14-,15+,18-,19+/m0/s1.
What are the key properties of (3S,5S,8R,9S,10S,13R,14R,16E)-3-hydroxy-16-hydroxyimino-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-17-one?
(3S,5S,8R,9S,10S,13R,14R,16E)-3-hydroxy-16-hydroxyimino-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-17-one has a molecular weight of 319.44 g/mol, XLogP of 3.40, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5S,8R,9S,10S,13R,14R,16E)-3-hydroxy-16-hydroxyimino-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-17-one is sourced from PubChem (CID 11923582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).