(3S,6Z,10R,13S)-6-hydroxyimino-10,13-dimethyl-17-pyridin-3-yl-1,2,3,4,5,7,8,9,11,12,14,15-dodecahydrocyclopenta[a]phenanthren-3-ol

C24H32N2O2 — CID 175670497

IUPAC(3S,6Z,10R,13S)-6-hydroxyimino-10,13-dimethyl-17-pyridin-3-yl-1,2,3,4,5,7,8,9,11,12,14,15-dodecahydrocyclopenta[a]phenanthren-3-ol
SMILESC[C@]12CC[C@H](O)CC1/C(=N\O)CC1C2CC[C@]2(C)C(c3cccnc3)=CCC12
InChIInChI=1S/C24H32N2O2/c1-23-10-8-20-17(19(23)6-5-18(23)15-4-3-11-25-14-15)13-22(26-28)21-12-16(27)7-9-24(20,21)2/h3-5,11,14,16-17,19-21,27-28H,6-10,12-13H2,1-2H3/b26-22-/t16-,17?,19?,20?,21?,23+,24+/m0/s1
InChIKeyZKFOPNLIHMQTMV-WQXWHBPHSA-N
MW380.53 g/mol
LogP4.92
Rot. Bonds1

About (3S,6Z,10R,13S)-6-hydroxyimino-10,13-dimethyl-17-pyridin-3-yl-1,2,3,4,5,7,8,9,11,12,14,15-dodecahydrocyclopenta[a]phenanthren-3-ol

(3S,6Z,10R,13S)-6-hydroxyimino-10,13-dimethyl-17-pyridin-3-yl-1,2,3,4,5,7,8,9,11,12,14,15-dodecahydrocyclopenta[a]phenanthren-3-ol (PubChem CID 175670497) has the molecular formula C24H32N2O2 and a molecular weight of 380.53 g/mol. Its IUPAC name is (3S,6Z,10R,13S)-6-hydroxyimino-10,13-dimethyl-17-pyridin-3-yl-1,2,3,4,5,7,8,9,11,12,14,15-dodecahydrocyclopenta[a]phenanthren-3-ol.

Molecular Properties

Compound Name(3S,6Z,10R,13S)-6-hydroxyimino-10,13-dimethyl-17-pyridin-3-yl-1,2,3,4,5,7,8,9,11,12,14,15-dodecahydrocyclopenta[a]phenanthren-3-ol
PubChem CID175670497
Molecular FormulaC24H32N2O2
Molecular Weight380.53 g/mol
Exact Mass380.25
IUPAC Name(3S,6Z,10R,13S)-6-hydroxyimino-10,13-dimethyl-17-pyridin-3-yl-1,2,3,4,5,7,8,9,11,12,14,15-dodecahydrocyclopenta[a]phenanthren-3-ol
SMILESC[C@]12CC[C@H](O)CC1/C(=N\O)CC1C2CC[C@]2(C)C(c3cccnc3)=CCC12
InChIInChI=1S/C24H32N2O2/c1-23-10-8-20-17(19(23)6-5-18(23)15-4-3-11-25-14-15)13-22(26-28)21-12-16(27)7-9-24(20,21)2/h3-5,11,14,16-17,19-21,27-28H,6-10,12-13H2,1-2H3/b26-22-/t16-,17?,19?,20?,21?,23+,24+/m0/s1
InChIKeyZKFOPNLIHMQTMV-WQXWHBPHSA-N
XLogP4.92
TPSA65.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.53
LogP ≤ 54.92
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'}

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Related Compounds

(10S,13S)-10,13-dimethyl-17-pyridin-3-yl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 146157849
3a,5a-dimethyl-6-pyridin-3-yl-1,2,3,3b,4,5,8,8a,8b,9,10,10a-dodecahydroindeno[5,4-e]inden-2-ol
CID 77405718
(3S,8R,9R,10S,13S,14R)-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 129460385
(3S,8R,9S,10S,13S,14S)-10,13-dimethyl-17-pyridin-3-yl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-3-amine
CID 57385658
3-[(3S,10S,13S)-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pyridine
CID 122644566
(3S,8R,9S,10R,13S,14S)-3-hydroxy-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthrene-6-carboxamide
CID 118691578
3-(2,16-dimethyl-15-tetracyclo[9.7.0.02,8.012,16]octadec-14-enyl)pyridine
CID 76533728
(3S,7S,8R,9S,10R,13S,14S)-7,10,13-trimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 67224418
3-[(3aS,3bS,5aS,8aS,8bR,10aS)-3a,5a-dimethyl-2-nitroso-1,2,3,3b,4,5,8,8a,8b,9,10,10a-dodecahydroindeno[5,4-e]inden-6-yl]pyridine
CID 123159977
acetic acid;(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol;sulfuric acid
CID 118519968
(3aR,3bS,5aS,8aS,8bS)-1,3a,5a-trimethyl-6-pyridin-3-yl-3,3b,4,5,8,8a,8b,9,10,10a-decahydro-2H-indeno[5,4-e]indole
CID 53311671
10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-amine
CID 123880316

Frequently Asked Questions

What is the IUPAC name of (3S,6Z,10R,13S)-6-hydroxyimino-10,13-dimethyl-17-pyridin-3-yl-1,2,3,4,5,7,8,9,11,12,14,15-dodecahydrocyclopenta[a]phenanthren-3-ol?
The IUPAC name of (3S,6Z,10R,13S)-6-hydroxyimino-10,13-dimethyl-17-pyridin-3-yl-1,2,3,4,5,7,8,9,11,12,14,15-dodecahydrocyclopenta[a]phenanthren-3-ol (CID 175670497) is (3S,6Z,10R,13S)-6-hydroxyimino-10,13-dimethyl-17-pyridin-3-yl-1,2,3,4,5,7,8,9,11,12,14,15-dodecahydrocyclopenta[a]phenanthren-3-ol.
What is the SMILES notation for (3S,6Z,10R,13S)-6-hydroxyimino-10,13-dimethyl-17-pyridin-3-yl-1,2,3,4,5,7,8,9,11,12,14,15-dodecahydrocyclopenta[a]phenanthren-3-ol?
The canonical SMILES for (3S,6Z,10R,13S)-6-hydroxyimino-10,13-dimethyl-17-pyridin-3-yl-1,2,3,4,5,7,8,9,11,12,14,15-dodecahydrocyclopenta[a]phenanthren-3-ol is C[C@]12CC[C@H](O)CC1/C(=N\O)CC1C2CC[C@]2(C)C(c3cccnc3)=CCC12.
What is the InChIKey of (3S,6Z,10R,13S)-6-hydroxyimino-10,13-dimethyl-17-pyridin-3-yl-1,2,3,4,5,7,8,9,11,12,14,15-dodecahydrocyclopenta[a]phenanthren-3-ol?
The InChIKey is ZKFOPNLIHMQTMV-WQXWHBPHSA-N. The full InChI is InChI=1S/C24H32N2O2/c1-23-10-8-20-17(19(23)6-5-18(23)15-4-3-11-25-14-15)13-22(26-28)21-12-16(27)7-9-24(20,21)2/h3-5,11,14,16-17,19-21,27-28H,6-10,12-13H2,1-2H3/b26-22-/t16-,17?,19?,20?,21?,23+,24+/m0/s1.
What are the key properties of (3S,6Z,10R,13S)-6-hydroxyimino-10,13-dimethyl-17-pyridin-3-yl-1,2,3,4,5,7,8,9,11,12,14,15-dodecahydrocyclopenta[a]phenanthren-3-ol?
(3S,6Z,10R,13S)-6-hydroxyimino-10,13-dimethyl-17-pyridin-3-yl-1,2,3,4,5,7,8,9,11,12,14,15-dodecahydrocyclopenta[a]phenanthren-3-ol has a molecular weight of 380.53 g/mol, XLogP of 4.92, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6Z,10R,13S)-6-hydroxyimino-10,13-dimethyl-17-pyridin-3-yl-1,2,3,4,5,7,8,9,11,12,14,15-dodecahydrocyclopenta[a]phenanthren-3-ol is sourced from PubChem (CID 175670497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).