(9R,10R,13S,14S)-10,13-dimethyl-17-(methylamino)-7-methylimino-3,4,5,6,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol

C21H34N2O — CID 91024002

IUPAC(9R,10R,13S,14S)-10,13-dimethyl-17-(methylamino)-7-methylimino-3,4,5,6,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol
SMILESC/N=C1\CC2CC(O)C=C[C@]2(C)[C@@H]2CC[C@]3(C)C(NC)CC[C@H]3C12
InChIInChI=1S/C21H34N2O/c1-20-9-7-14(24)11-13(20)12-17(22-3)19-15-5-6-18(23-4)21(15,2)10-8-16(19)20/h7,9,13-16,18-19,23-24H,5-6,8,10-12H2,1-4H3/b22-17+/t13?,14?,15-,16+,18?,19?,20-,21-/m0/s1
InChIKeyFYKPHVKNDBLTLH-OAJRABFDSA-N
MW330.52 g/mol
LogP3.43
Rot. Bonds1

About (9R,10R,13S,14S)-10,13-dimethyl-17-(methylamino)-7-methylimino-3,4,5,6,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol

(9R,10R,13S,14S)-10,13-dimethyl-17-(methylamino)-7-methylimino-3,4,5,6,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol (PubChem CID 91024002) has the molecular formula C21H34N2O and a molecular weight of 330.52 g/mol. Its IUPAC name is (9R,10R,13S,14S)-10,13-dimethyl-17-(methylamino)-7-methylimino-3,4,5,6,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol.

Molecular Properties

Compound Name(9R,10R,13S,14S)-10,13-dimethyl-17-(methylamino)-7-methylimino-3,4,5,6,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol
PubChem CID91024002
Molecular FormulaC21H34N2O
Molecular Weight330.52 g/mol
Exact Mass330.27
IUPAC Name(9R,10R,13S,14S)-10,13-dimethyl-17-(methylamino)-7-methylimino-3,4,5,6,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol
SMILESC/N=C1\CC2CC(O)C=C[C@]2(C)[C@@H]2CC[C@]3(C)C(NC)CC[C@H]3C12
InChIInChI=1S/C21H34N2O/c1-20-9-7-14(24)11-13(20)12-17(22-3)19-15-5-6-18(23-4)21(15,2)10-8-16(19)20/h7,9,13-16,18-19,23-24H,5-6,8,10-12H2,1-4H3/b22-17+/t13?,14?,15-,16+,18?,19?,20-,21-/m0/s1
InChIKeyFYKPHVKNDBLTLH-OAJRABFDSA-N
XLogP3.43
TPSA44.62 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.52
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (9R,10R,13S,14S)-10,13-dimethyl-17-(methylamino)-7-methylimino-3,4,5,6,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol with MolForge

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Related Compounds

(8R,9R,10R,13S,14S)-10,13-dimethyl-7,17-bis(methylamino)-4,7,8,9,11,12,14,15,16,17-decahydro-3H-cyclopenta[a]phenanthren-3-ol
CID 66708297
(8R,9S,10R,13S,14S)-3-hydroxy-10,13-dimethyl-4,5,6,8,9,11,12,14,15,16-decahydro-3H-cyclopenta[a]phenanthrene-7,17-dione
CID 54278318
(3R,5S,7S,8R,9S,10R,13S,14S,17S)-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthrene-3,7,17-triol
CID 69002908
(3S,5S,8R,9S,10R,13S,14S,17S)-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthrene-3,17-diol
CID 11460489
(3S,8R,9S,10R,13S,14S,17S)-10,13-dimethyl-7,17-bis(methylamino)-8,9,11,12,14,15,16,17-octahydro-3H-cyclopenta[a]phenanthren-3-ol
CID 66708948
(3R,5S,8S,9S,10S,13S,14R,17R)-10,13-dimethyl-17-(methylamino)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 11875208
(3S,5S,8R,9S,10S,13S,14R,17S)-10,13-dimethyl-17-(methylamino)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 69000812
(3S,5S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthrene-17-carbonitrile
CID 86733141
(3R,5S,9R,10R,13S,14R,17S)-17-amino-10,13-dimethyl-4,5,6,9,11,12,14,15,16,17-decahydro-3H-cyclopenta[a]phenanthrene-3,7-diol
CID 66708302
(3R,5S,7S,8R,9S,10R,13S,14S)-17-amino-16-fluoro-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15-decahydro-3H-cyclopenta[a]phenanthrene-3,7-diol
CID 66708903
(8R,9R,10S,13S,14S)-10,13-dimethyl-7,17-bis(methylamino)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 91300896
[(8R,9R,10R,13S,14S)-3-acetyloxy-10,13-dimethyl-7-oxo-3,4,5,6,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 57265171

Frequently Asked Questions

What is the IUPAC name of (9R,10R,13S,14S)-10,13-dimethyl-17-(methylamino)-7-methylimino-3,4,5,6,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol?
The IUPAC name of (9R,10R,13S,14S)-10,13-dimethyl-17-(methylamino)-7-methylimino-3,4,5,6,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol (CID 91024002) is (9R,10R,13S,14S)-10,13-dimethyl-17-(methylamino)-7-methylimino-3,4,5,6,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol.
What is the SMILES notation for (9R,10R,13S,14S)-10,13-dimethyl-17-(methylamino)-7-methylimino-3,4,5,6,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol?
The canonical SMILES for (9R,10R,13S,14S)-10,13-dimethyl-17-(methylamino)-7-methylimino-3,4,5,6,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol is C/N=C1\CC2CC(O)C=C[C@]2(C)[C@@H]2CC[C@]3(C)C(NC)CC[C@H]3C12.
What is the InChIKey of (9R,10R,13S,14S)-10,13-dimethyl-17-(methylamino)-7-methylimino-3,4,5,6,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol?
The InChIKey is FYKPHVKNDBLTLH-OAJRABFDSA-N. The full InChI is InChI=1S/C21H34N2O/c1-20-9-7-14(24)11-13(20)12-17(22-3)19-15-5-6-18(23-4)21(15,2)10-8-16(19)20/h7,9,13-16,18-19,23-24H,5-6,8,10-12H2,1-4H3/b22-17+/t13?,14?,15-,16+,18?,19?,20-,21-/m0/s1.
What are the key properties of (9R,10R,13S,14S)-10,13-dimethyl-17-(methylamino)-7-methylimino-3,4,5,6,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol?
(9R,10R,13S,14S)-10,13-dimethyl-17-(methylamino)-7-methylimino-3,4,5,6,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol has a molecular weight of 330.52 g/mol, XLogP of 3.43, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (9R,10R,13S,14S)-10,13-dimethyl-17-(methylamino)-7-methylimino-3,4,5,6,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol is sourced from PubChem (CID 91024002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).