(3S,5S,9R,10S,13R,14R,17R)-17-[(2S)-1-(butylamino)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

C26H45NO — CID 46225838

IUPAC(3S,5S,9R,10S,13R,14R,17R)-17-[(2S)-1-(butylamino)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
SMILESCCCCNC[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/C26H45NO/c1-5-6-15-27-17-18(2)22-9-10-23-21-8-7-19-16-20(28)11-13-25(19,3)24(21)12-14-26(22,23)4/h8,18-20,22-24,27-28H,5-7,9-17H2,1-4H3/t18-,19+,20+,22-,23+,24+,25+,26-/m1/s1
InChIKeyLFYJMQWSJZOSFL-QSNVUPPFSA-N
MW387.65 g/mol
LogP5.95
Rot. Bonds6

About (3S,5S,9R,10S,13R,14R,17R)-17-[(2S)-1-(butylamino)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-(butylamino)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 46225838) has the molecular formula C26H45NO and a molecular weight of 387.65 g/mol. Its IUPAC name is (3S,5S,9R,10S,13R,14R,17R)-17-[(2S)-1-(butylamino)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-(butylamino)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 CID46225838
Molecular FormulaC26H45NO
Molecular Weight387.65 g/mol
Exact Mass387.35
IUPAC Name(3S,5S,9R,10S,13R,14R,17R)-17-[(2S)-1-(butylamino)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
SMILESCCCCNC[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/C26H45NO/c1-5-6-15-27-17-18(2)22-9-10-23-21-8-7-19-16-20(28)11-13-25(19,3)24(21)12-14-26(22,23)4/h8,18-20,22-24,27-28H,5-7,9-17H2,1-4H3/t18-,19+,20+,22-,23+,24+,25+,26-/m1/s1
InChIKeyLFYJMQWSJZOSFL-QSNVUPPFSA-N
XLogP5.95
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.65
LogP ≤ 55.95
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)-17-[(2S)-1-(butylamino)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-(butylamino)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-(butylamino)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 46225838) is (3S,5S,9R,10S,13R,14R,17R)-17-[(2S)-1-(butylamino)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-(butylamino)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-(butylamino)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 CCCCNC[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-(butylamino)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 LFYJMQWSJZOSFL-QSNVUPPFSA-N. The full InChI is InChI=1S/C26H45NO/c1-5-6-15-27-17-18(2)22-9-10-23-21-8-7-19-16-20(28)11-13-25(19,3)24(21)12-14-26(22,23)4/h8,18-20,22-24,27-28H,5-7,9-17H2,1-4H3/t18-,19+,20+,22-,23+,24+,25+,26-/m1/s1.
What are the key properties of (3S,5S,9R,10S,13R,14R,17R)-17-[(2S)-1-(butylamino)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-(butylamino)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 387.65 g/mol, XLogP of 5.95, 6 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-(butylamino)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 46225838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).