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

C25H43NO — CID 46225824

IUPAC(3S,5S,9R,10S,13R,14R,17R)-10,13-dimethyl-17-[(2S)-1-(propylamino)propan-2-yl]-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
SMILESCCCNC[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/C25H43NO/c1-5-14-26-16-17(2)21-8-9-22-20-7-6-18-15-19(27)10-12-24(18,3)23(20)11-13-25(21,22)4/h7,17-19,21-23,26-27H,5-6,8-16H2,1-4H3/t17-,18+,19+,21-,22+,23+,24+,25-/m1/s1
InChIKeyHUTCFMWEQALNCR-LAHLYFBGSA-N
MW373.63 g/mol
LogP5.56
Rot. Bonds5

About (3S,5S,9R,10S,13R,14R,17R)-10,13-dimethyl-17-[(2S)-1-(propylamino)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-(propylamino)propan-2-yl]-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol (PubChem CID 46225824) has the molecular formula C25H43NO and a molecular weight of 373.63 g/mol. Its IUPAC name is (3S,5S,9R,10S,13R,14R,17R)-10,13-dimethyl-17-[(2S)-1-(propylamino)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-(propylamino)propan-2-yl]-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
PubChem CID46225824
Molecular FormulaC25H43NO
Molecular Weight373.63 g/mol
Exact Mass373.33
IUPAC Name(3S,5S,9R,10S,13R,14R,17R)-10,13-dimethyl-17-[(2S)-1-(propylamino)propan-2-yl]-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
SMILESCCCNC[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/C25H43NO/c1-5-14-26-16-17(2)21-8-9-22-20-7-6-18-15-19(27)10-12-24(18,3)23(20)11-13-25(21,22)4/h7,17-19,21-23,26-27H,5-6,8-16H2,1-4H3/t17-,18+,19+,21-,22+,23+,24+,25-/m1/s1
InChIKeyHUTCFMWEQALNCR-LAHLYFBGSA-N
XLogP5.56
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.63
LogP ≤ 55.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (3S,5S,9R,10S,13R,14R,17R)-10,13-dimethyl-17-[(2S)-1-(propylamino)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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Frequently Asked Questions

What is the IUPAC name of (3S,5S,9R,10S,13R,14R,17R)-10,13-dimethyl-17-[(2S)-1-(propylamino)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-(propylamino)propan-2-yl]-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol (CID 46225824) is (3S,5S,9R,10S,13R,14R,17R)-10,13-dimethyl-17-[(2S)-1-(propylamino)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-(propylamino)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-(propylamino)propan-2-yl]-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol is CCCNC[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-(propylamino)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 HUTCFMWEQALNCR-LAHLYFBGSA-N. The full InChI is InChI=1S/C25H43NO/c1-5-14-26-16-17(2)21-8-9-22-20-7-6-18-15-19(27)10-12-24(18,3)23(20)11-13-25(21,22)4/h7,17-19,21-23,26-27H,5-6,8-16H2,1-4H3/t17-,18+,19+,21-,22+,23+,24+,25-/m1/s1.
What are the key properties of (3S,5S,9R,10S,13R,14R,17R)-10,13-dimethyl-17-[(2S)-1-(propylamino)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-(propylamino)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 373.63 g/mol, XLogP of 5.56, 5 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-(propylamino)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 46225824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).