(5R,8S,9S,10S,11R,13S,14S,17Z)-17-hydroxyimino-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-11-ol

C19H31NO2 — CID 99572990

IUPAC(5R,8S,9S,10S,11R,13S,14S,17Z)-17-hydroxyimino-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-11-ol
SMILESC[C@]12CCCC[C@@H]1CC[C@@H]1[C@@H]2[C@H](O)C[C@]2(C)/C(=N\O)CC[C@@H]12
InChIInChI=1S/C19H31NO2/c1-18-10-4-3-5-12(18)6-7-13-14-8-9-16(20-22)19(14,2)11-15(21)17(13)18/h12-15,17,21-22H,3-11H2,1-2H3/b20-16-/t12-,13+,14+,15-,17-,18+,19+/m1/s1
InChIKeySGALQGQEDXLRTC-PTNJIDMQSA-N
MW305.46 g/mol
LogP4.22
Rot. Bonds

About (5R,8S,9S,10S,11R,13S,14S,17Z)-17-hydroxyimino-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-11-ol

(5R,8S,9S,10S,11R,13S,14S,17Z)-17-hydroxyimino-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-11-ol (PubChem CID 99572990) has the molecular formula C19H31NO2 and a molecular weight of 305.46 g/mol. Its IUPAC name is (5R,8S,9S,10S,11R,13S,14S,17Z)-17-hydroxyimino-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-11-ol.

Molecular Properties

Compound Name(5R,8S,9S,10S,11R,13S,14S,17Z)-17-hydroxyimino-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-11-ol
PubChem CID99572990
Molecular FormulaC19H31NO2
Molecular Weight305.46 g/mol
Exact Mass305.24
IUPAC Name(5R,8S,9S,10S,11R,13S,14S,17Z)-17-hydroxyimino-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-11-ol
SMILESC[C@]12CCCC[C@@H]1CC[C@@H]1[C@@H]2[C@H](O)C[C@]2(C)/C(=N\O)CC[C@@H]12
InChIInChI=1S/C19H31NO2/c1-18-10-4-3-5-12(18)6-7-13-14-8-9-16(20-22)19(14,2)11-15(21)17(13)18/h12-15,17,21-22H,3-11H2,1-2H3/b20-16-/t12-,13+,14+,15-,17-,18+,19+/m1/s1
InChIKeySGALQGQEDXLRTC-PTNJIDMQSA-N
XLogP4.22
TPSA52.82 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.46
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 (5R,8S,9S,10S,11R,13S,14S,17Z)-17-hydroxyimino-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-11-ol with MolForge

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Related Compounds

(17E)-17-hydroxyimino-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-11-ol
CID 6386874
(NE)-N-[(5R,10S,13S)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-ylidene]hydroxylamine
CID 163355755
(NE)-N-[(5S,8S,9S,10R,13R,14S)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-ylidene]hydroxylamine
CID 6339923
(5R,8R,9R,10S,11R,13S,14R,17S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-11,17-diol
CID 125028051
(5R,8S,9S,10S,11R,13S,14S,17R)-10,13,17-trimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-11,17-diol
CID 99574892
(5R,17S)-17-amino-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-11-ol
CID 21879
(8S,9S,10S,13R,14S,17S)-17-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-11-ol
CID 57083830
(Z)-[(5R,8S,9R,10R,13S,14R)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-ylidene]hydrazine
CID 125028783
(3S,5S,8S,9R,10S,11S,13S,14S)-3,11-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
CID 162878639
(5S,9S,10S,11S,13S,14S)-11-hydroxy-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 121291922
(3S,8S,9S,10S,11S,13S,14S)-3,11-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
CID 69202166
(3R,5R,8S,10S,11S,13S,14S)-3,11-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
CID 50990353

Frequently Asked Questions

What is the IUPAC name of (5R,8S,9S,10S,11R,13S,14S,17Z)-17-hydroxyimino-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-11-ol?
The IUPAC name of (5R,8S,9S,10S,11R,13S,14S,17Z)-17-hydroxyimino-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-11-ol (CID 99572990) is (5R,8S,9S,10S,11R,13S,14S,17Z)-17-hydroxyimino-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-11-ol.
What is the SMILES notation for (5R,8S,9S,10S,11R,13S,14S,17Z)-17-hydroxyimino-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-11-ol?
The canonical SMILES for (5R,8S,9S,10S,11R,13S,14S,17Z)-17-hydroxyimino-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-11-ol is C[C@]12CCCC[C@@H]1CC[C@@H]1[C@@H]2[C@H](O)C[C@]2(C)/C(=N\O)CC[C@@H]12.
What is the InChIKey of (5R,8S,9S,10S,11R,13S,14S,17Z)-17-hydroxyimino-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-11-ol?
The InChIKey is SGALQGQEDXLRTC-PTNJIDMQSA-N. The full InChI is InChI=1S/C19H31NO2/c1-18-10-4-3-5-12(18)6-7-13-14-8-9-16(20-22)19(14,2)11-15(21)17(13)18/h12-15,17,21-22H,3-11H2,1-2H3/b20-16-/t12-,13+,14+,15-,17-,18+,19+/m1/s1.
What are the key properties of (5R,8S,9S,10S,11R,13S,14S,17Z)-17-hydroxyimino-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-11-ol?
(5R,8S,9S,10S,11R,13S,14S,17Z)-17-hydroxyimino-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-11-ol has a molecular weight of 305.46 g/mol, XLogP of 4.22, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,8S,9S,10S,11R,13S,14S,17Z)-17-hydroxyimino-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-11-ol is sourced from PubChem (CID 99572990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).