(8R,9S,10R,13S,14S)-6-hydroxyimino-10,13-dimethyl-3-[(3S)-pyrrolidin-3-yl]oxyimino-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-one

C23H33N3O3 — CID 154041430

IUPAC(8R,9S,10R,13S,14S)-6-hydroxyimino-10,13-dimethyl-3-[(3S)-pyrrolidin-3-yl]oxyimino-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-one
SMILESC[C@]12CCC(=NO[C@H]3CCNC3)C=C1C(=NO)C[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIInChI=1S/C23H33N3O3/c1-22-8-5-14(26-29-15-7-10-24-13-15)11-19(22)20(25-28)12-16-17-3-4-21(27)23(17,2)9-6-18(16)22/h11,15-18,24,28H,3-10,12-13H2,1-2H3/t15-,16-,17-,18-,22+,23-/m0/s1
InChIKeyWQRPEYMNBWOVSQ-GCRZWYNJSA-N
MW399.54 g/mol
LogP3.69
Rot. Bonds2

About (8R,9S,10R,13S,14S)-6-hydroxyimino-10,13-dimethyl-3-[(3S)-pyrrolidin-3-yl]oxyimino-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-one

(8R,9S,10R,13S,14S)-6-hydroxyimino-10,13-dimethyl-3-[(3S)-pyrrolidin-3-yl]oxyimino-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-one (PubChem CID 154041430) has the molecular formula C23H33N3O3 and a molecular weight of 399.54 g/mol. Its IUPAC name is (8R,9S,10R,13S,14S)-6-hydroxyimino-10,13-dimethyl-3-[(3S)-pyrrolidin-3-yl]oxyimino-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-one.

Molecular Properties

Compound Name(8R,9S,10R,13S,14S)-6-hydroxyimino-10,13-dimethyl-3-[(3S)-pyrrolidin-3-yl]oxyimino-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-one
PubChem CID154041430
Molecular FormulaC23H33N3O3
Molecular Weight399.54 g/mol
Exact Mass399.25
IUPAC Name(8R,9S,10R,13S,14S)-6-hydroxyimino-10,13-dimethyl-3-[(3S)-pyrrolidin-3-yl]oxyimino-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-one
SMILESC[C@]12CCC(=NO[C@H]3CCNC3)C=C1C(=NO)C[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIInChI=1S/C23H33N3O3/c1-22-8-5-14(26-29-15-7-10-24-13-15)11-19(22)20(25-28)12-16-17-3-4-21(27)23(17,2)9-6-18(16)22/h11,15-18,24,28H,3-10,12-13H2,1-2H3/t15-,16-,17-,18-,22+,23-/m0/s1
InChIKeyWQRPEYMNBWOVSQ-GCRZWYNJSA-N
XLogP3.69
TPSA83.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.54
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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,9S,10R,13S,14S)-6-hydroxyimino-10,13-dimethyl-3-[(3S)-pyrrolidin-3-yl]oxyimino-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-one with MolForge

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Related Compounds

(3Z,10R,13S)-10,13-dimethyl-3-piperidin-3-yloxyimino-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-one
CID 51030214
(10S,13S)-10,13-dimethyl-3-piperidin-3-yloxyimino-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-one
CID 88898291
(10S,13S)-10,13-dimethyl-3-piperidin-4-yloxyimino-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-one
CID 88898241
(3E,5S,8R,9S,10R,13S,14S)-10,13-dimethyl-3-[(3R)-pyrrolidin-3-yl]oxyimino-1,2,4,5,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-6,17-dione;hydrochloride
CID 24951330
(3E,5R,6E,8R,9S,10R,13S,14S)-5-hydroxy-6-hydroxyimino-10,13-dimethyl-3-[(3S)-pyrrolidin-3-yl]oxyimino-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-one;hydrochloride
CID 87653365
(3E,8R,9S,10R,13S,14S)-10,13-dimethyl-6-methylidene-3-[(3S)-pyrrolidin-3-yl]oxyimino-1,2,4,5,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
CID 87653982
(8R,9S,10R,13S,14S)-10,13-dimethyl-6-methylidene-3-pyrrolidin-3-yloxyimino-1,2,4,5,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
CID 173128932
(3E,5S,6S,8R,9S,10R,13S,14S)-6-hydroxy-10,13-dimethyl-3-[(3S)-pyrrolidin-3-yl]oxyimino-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one;hydrochloride
CID 24948930
(3E,10R,13S)-10-(hydroxymethyl)-13-methyl-3-pyrrolidin-3-yloxyimino-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
CID 56650242
[(3E,10S,13S)-13-methyl-6-methylidene-17-oxo-3-pyrrolidin-3-yloxyimino-1,2,4,5,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-10-yl]methyl acetate
CID 56650922
(3aS,3bR,7E,9aR,9bS,11aS)-9a,11a-dimethyl-7-[(3R)-pyrrolidin-3-yl]oxyimino-2,3,3a,3b,5,5a,6,8,9,9b,10,11-dodecahydrocyclopenta[i]phenanthridine-1,4-dione
CID 87200764
(3E,6S,8R,9S,10R,13S,14S)-6-(hydroxymethyl)-10,13-dimethyl-3-[(3R)-pyrrolidin-3-yl]oxyimino-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one;hydrochloride
CID 87654032

Frequently Asked Questions

What is the IUPAC name of (8R,9S,10R,13S,14S)-6-hydroxyimino-10,13-dimethyl-3-[(3S)-pyrrolidin-3-yl]oxyimino-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-one?
The IUPAC name of (8R,9S,10R,13S,14S)-6-hydroxyimino-10,13-dimethyl-3-[(3S)-pyrrolidin-3-yl]oxyimino-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-one (CID 154041430) is (8R,9S,10R,13S,14S)-6-hydroxyimino-10,13-dimethyl-3-[(3S)-pyrrolidin-3-yl]oxyimino-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-one.
What is the SMILES notation for (8R,9S,10R,13S,14S)-6-hydroxyimino-10,13-dimethyl-3-[(3S)-pyrrolidin-3-yl]oxyimino-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-one?
The canonical SMILES for (8R,9S,10R,13S,14S)-6-hydroxyimino-10,13-dimethyl-3-[(3S)-pyrrolidin-3-yl]oxyimino-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-one is C[C@]12CCC(=NO[C@H]3CCNC3)C=C1C(=NO)C[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12.
What is the InChIKey of (8R,9S,10R,13S,14S)-6-hydroxyimino-10,13-dimethyl-3-[(3S)-pyrrolidin-3-yl]oxyimino-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-one?
The InChIKey is WQRPEYMNBWOVSQ-GCRZWYNJSA-N. The full InChI is InChI=1S/C23H33N3O3/c1-22-8-5-14(26-29-15-7-10-24-13-15)11-19(22)20(25-28)12-16-17-3-4-21(27)23(17,2)9-6-18(16)22/h11,15-18,24,28H,3-10,12-13H2,1-2H3/t15-,16-,17-,18-,22+,23-/m0/s1.
What are the key properties of (8R,9S,10R,13S,14S)-6-hydroxyimino-10,13-dimethyl-3-[(3S)-pyrrolidin-3-yl]oxyimino-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-one?
(8R,9S,10R,13S,14S)-6-hydroxyimino-10,13-dimethyl-3-[(3S)-pyrrolidin-3-yl]oxyimino-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-one has a molecular weight of 399.54 g/mol, XLogP of 3.69, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,9S,10R,13S,14S)-6-hydroxyimino-10,13-dimethyl-3-[(3S)-pyrrolidin-3-yl]oxyimino-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-one is sourced from PubChem (CID 154041430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).