(3S,5S,9R,10S,13R,14R,17R)-10,13-dimethyl-17-[(2S)-1-(methylamino)propan-2-yl]-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

C23H39NO — CID 46225817

IUPAC(3S,5S,9R,10S,13R,14R,17R)-10,13-dimethyl-17-[(2S)-1-(methylamino)propan-2-yl]-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
SMILESCNC[C@@H](C)[C@H]1CC[C@H]2C3=CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C23H39NO/c1-15(14-24-4)19-7-8-20-18-6-5-16-13-17(25)9-11-22(16,2)21(18)10-12-23(19,20)3/h6,15-17,19-21,24-25H,5,7-14H2,1-4H3/t15-,16+,17+,19-,20+,21+,22+,23-/m1/s1
InChIKeyRQFRMFJULCCCCG-FQIGMIRJSA-N
MW345.57 g/mol
LogP4.78
Rot. Bonds3

About (3S,5S,9R,10S,13R,14R,17R)-10,13-dimethyl-17-[(2S)-1-(methylamino)propan-2-yl]-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

(3S,5S,9R,10S,13R,14R,17R)-10,13-dimethyl-17-[(2S)-1-(methylamino)propan-2-yl]-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol (PubChem CID 46225817) has the molecular formula C23H39NO and a molecular weight of 345.57 g/mol. Its IUPAC name is (3S,5S,9R,10S,13R,14R,17R)-10,13-dimethyl-17-[(2S)-1-(methylamino)propan-2-yl]-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol.

Molecular Properties

Compound Name(3S,5S,9R,10S,13R,14R,17R)-10,13-dimethyl-17-[(2S)-1-(methylamino)propan-2-yl]-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
PubChem CID46225817
Molecular FormulaC23H39NO
Molecular Weight345.57 g/mol
Exact Mass345.30
IUPAC Name(3S,5S,9R,10S,13R,14R,17R)-10,13-dimethyl-17-[(2S)-1-(methylamino)propan-2-yl]-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
SMILESCNC[C@@H](C)[C@H]1CC[C@H]2C3=CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C23H39NO/c1-15(14-24-4)19-7-8-20-18-6-5-16-13-17(25)9-11-22(16,2)21(18)10-12-23(19,20)3/h6,15-17,19-21,24-25H,5,7-14H2,1-4H3/t15-,16+,17+,19-,20+,21+,22+,23-/m1/s1
InChIKeyRQFRMFJULCCCCG-FQIGMIRJSA-N
XLogP4.78
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.57
LogP ≤ 54.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (3S,5S,9R,10S,13R,14R,17R)-10,13-dimethyl-17-[(2S)-1-(methylamino)propan-2-yl]-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol with MolForge

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Related Compounds

(3S,10S,13R)-17-[(2R)-1-hydroxypropan-2-yl]-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 169180151
(9R,10S,13R,14R,17R)-17-[(2R)-5,6-dimethylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 66739311
(3R,5R,9R,10R,13S,14R,17S)-17-[(2R,5S)-5,6-dimethylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 162948478
(3S,5R,10S,13R,14S,17R)-10,13-dimethyl-17-(6-methylhept-5-en-2-yl)-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 171042413
(3S,5S,9R,10S,13R,14R,17R)-17-[(2R,5S)-5,7-dimethyl-6-methylideneoctan-2-yl]-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 101293622
(3S,5S,9R,10S,13R,14R,17R)-17-[(2R,6S)-7-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 25172415
(3S,9R,10S,13R,14R,17R)-17-[(2R)-5,6-dimethylhept-4-en-2-yl]-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 165358968
(3S,5S,9R,10S,13R,14R,17R)-17-[(2S,5S)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 162931813
(9R,10S,13R,14R,17R)-10,13-dimethyl-17-(5-propan-2-ylhept-5-en-2-yl)-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 175180499
(3S,5S,9R,10S,13R,14R,17R)-10,13-dimethyl-17-[(2R)-5-propan-2-ylhept-5-en-2-yl]-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 90808920
(4R)-N-cyclopropyl-4-[(3R,5R,9R,10S,13R,14R,17R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanamide
CID 73057384
(2S,6R)-6-[(3S,5S,9R,10S,13R,14R,17R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptanoic acid
CID 171119016

Frequently Asked Questions

What is the IUPAC name of (3S,5S,9R,10S,13R,14R,17R)-10,13-dimethyl-17-[(2S)-1-(methylamino)propan-2-yl]-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol?
The IUPAC name of (3S,5S,9R,10S,13R,14R,17R)-10,13-dimethyl-17-[(2S)-1-(methylamino)propan-2-yl]-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol (CID 46225817) is (3S,5S,9R,10S,13R,14R,17R)-10,13-dimethyl-17-[(2S)-1-(methylamino)propan-2-yl]-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol.
What is the SMILES notation for (3S,5S,9R,10S,13R,14R,17R)-10,13-dimethyl-17-[(2S)-1-(methylamino)propan-2-yl]-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol?
The canonical SMILES for (3S,5S,9R,10S,13R,14R,17R)-10,13-dimethyl-17-[(2S)-1-(methylamino)propan-2-yl]-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol is CNC[C@@H](C)[C@H]1CC[C@H]2C3=CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of (3S,5S,9R,10S,13R,14R,17R)-10,13-dimethyl-17-[(2S)-1-(methylamino)propan-2-yl]-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol?
The InChIKey is RQFRMFJULCCCCG-FQIGMIRJSA-N. The full InChI is InChI=1S/C23H39NO/c1-15(14-24-4)19-7-8-20-18-6-5-16-13-17(25)9-11-22(16,2)21(18)10-12-23(19,20)3/h6,15-17,19-21,24-25H,5,7-14H2,1-4H3/t15-,16+,17+,19-,20+,21+,22+,23-/m1/s1.
What are the key properties of (3S,5S,9R,10S,13R,14R,17R)-10,13-dimethyl-17-[(2S)-1-(methylamino)propan-2-yl]-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol?
(3S,5S,9R,10S,13R,14R,17R)-10,13-dimethyl-17-[(2S)-1-(methylamino)propan-2-yl]-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol has a molecular weight of 345.57 g/mol, XLogP of 4.78, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5S,9R,10S,13R,14R,17R)-10,13-dimethyl-17-[(2S)-1-(methylamino)propan-2-yl]-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol is sourced from PubChem (CID 46225817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).