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

C24H41NO — CID 46225818

IUPAC(3S,5S,9R,10S,13R,14R,17R)-17-[(2S)-1-(ethylamino)propan-2-yl]-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
SMILESCCNC[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/C24H41NO/c1-5-25-15-16(2)20-8-9-21-19-7-6-17-14-18(26)10-12-23(17,3)22(19)11-13-24(20,21)4/h7,16-18,20-22,25-26H,5-6,8-15H2,1-4H3/t16-,17+,18+,20-,21+,22+,23+,24-/m1/s1
InChIKeyCAWUHEHDXFHYHM-RNMMLGTLSA-N
MW359.60 g/mol
LogP5.17
Rot. Bonds4

About (3S,5S,9R,10S,13R,14R,17R)-17-[(2S)-1-(ethylamino)propan-2-yl]-10,13-dimethyl-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)-17-[(2S)-1-(ethylamino)propan-2-yl]-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol (PubChem CID 46225818) has the molecular formula C24H41NO and a molecular weight of 359.60 g/mol. Its IUPAC name is (3S,5S,9R,10S,13R,14R,17R)-17-[(2S)-1-(ethylamino)propan-2-yl]-10,13-dimethyl-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)-17-[(2S)-1-(ethylamino)propan-2-yl]-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
PubChem CID46225818
Molecular FormulaC24H41NO
Molecular Weight359.60 g/mol
Exact Mass359.32
IUPAC Name(3S,5S,9R,10S,13R,14R,17R)-17-[(2S)-1-(ethylamino)propan-2-yl]-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
SMILESCCNC[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/C24H41NO/c1-5-25-15-16(2)20-8-9-21-19-7-6-17-14-18(26)10-12-23(17,3)22(19)11-13-24(20,21)4/h7,16-18,20-22,25-26H,5-6,8-15H2,1-4H3/t16-,17+,18+,20-,21+,22+,23+,24-/m1/s1
InChIKeyCAWUHEHDXFHYHM-RNMMLGTLSA-N
XLogP5.17
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500359.60
LogP ≤ 55.17
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)-17-[(2S)-1-(ethylamino)propan-2-yl]-10,13-dimethyl-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)-17-[(2S)-1-(ethylamino)propan-2-yl]-10,13-dimethyl-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)-17-[(2S)-1-(ethylamino)propan-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 46225818) is (3S,5S,9R,10S,13R,14R,17R)-17-[(2S)-1-(ethylamino)propan-2-yl]-10,13-dimethyl-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)-17-[(2S)-1-(ethylamino)propan-2-yl]-10,13-dimethyl-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)-17-[(2S)-1-(ethylamino)propan-2-yl]-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol is CCNC[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)-17-[(2S)-1-(ethylamino)propan-2-yl]-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol?
The InChIKey is CAWUHEHDXFHYHM-RNMMLGTLSA-N. The full InChI is InChI=1S/C24H41NO/c1-5-25-15-16(2)20-8-9-21-19-7-6-17-14-18(26)10-12-23(17,3)22(19)11-13-24(20,21)4/h7,16-18,20-22,25-26H,5-6,8-15H2,1-4H3/t16-,17+,18+,20-,21+,22+,23+,24-/m1/s1.
What are the key properties of (3S,5S,9R,10S,13R,14R,17R)-17-[(2S)-1-(ethylamino)propan-2-yl]-10,13-dimethyl-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)-17-[(2S)-1-(ethylamino)propan-2-yl]-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol has a molecular weight of 359.60 g/mol, XLogP of 5.17, 4 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)-17-[(2S)-1-(ethylamino)propan-2-yl]-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol is sourced from PubChem (CID 46225818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).