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

C26H45NO — CID 46225886

IUPAC(3S,5S,9R,10S,13R,14R,17R)-10,13-dimethyl-17-[(2S)-1-(2-methylpropylamino)propan-2-yl]-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
SMILESCC(C)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
InChIInChI=1S/C26H45NO/c1-17(2)15-27-16-18(3)22-8-9-23-21-7-6-19-14-20(28)10-12-25(19,4)24(21)11-13-26(22,23)5/h7,17-20,22-24,27-28H,6,8-16H2,1-5H3/t18-,19+,20+,22-,23+,24+,25+,26-/m1/s1
InChIKeyHDDYZONTIIPFMU-QSNVUPPFSA-N
MW387.65 g/mol
LogP5.81
Rot. Bonds5

About (3S,5S,9R,10S,13R,14R,17R)-10,13-dimethyl-17-[(2S)-1-(2-methylpropylamino)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-(2-methylpropylamino)propan-2-yl]-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol (PubChem CID 46225886) 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)-10,13-dimethyl-17-[(2S)-1-(2-methylpropylamino)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-(2-methylpropylamino)propan-2-yl]-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
PubChem CID46225886
Molecular FormulaC26H45NO
Molecular Weight387.65 g/mol
Exact Mass387.35
IUPAC Name(3S,5S,9R,10S,13R,14R,17R)-10,13-dimethyl-17-[(2S)-1-(2-methylpropylamino)propan-2-yl]-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
SMILESCC(C)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
InChIInChI=1S/C26H45NO/c1-17(2)15-27-16-18(3)22-8-9-23-21-7-6-19-14-20(28)10-12-25(19,4)24(21)11-13-26(22,23)5/h7,17-20,22-24,27-28H,6,8-16H2,1-5H3/t18-,19+,20+,22-,23+,24+,25+,26-/m1/s1
InChIKeyHDDYZONTIIPFMU-QSNVUPPFSA-N
XLogP5.81
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.65
LogP ≤ 55.81
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-(2-methylpropylamino)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-(2-methylpropylamino)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-(2-methylpropylamino)propan-2-yl]-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol (CID 46225886) is (3S,5S,9R,10S,13R,14R,17R)-10,13-dimethyl-17-[(2S)-1-(2-methylpropylamino)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-(2-methylpropylamino)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-(2-methylpropylamino)propan-2-yl]-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol is CC(C)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-(2-methylpropylamino)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 HDDYZONTIIPFMU-QSNVUPPFSA-N. The full InChI is InChI=1S/C26H45NO/c1-17(2)15-27-16-18(3)22-8-9-23-21-7-6-19-14-20(28)10-12-25(19,4)24(21)11-13-26(22,23)5/h7,17-20,22-24,27-28H,6,8-16H2,1-5H3/t18-,19+,20+,22-,23+,24+,25+,26-/m1/s1.
What are the key properties of (3S,5S,9R,10S,13R,14R,17R)-10,13-dimethyl-17-[(2S)-1-(2-methylpropylamino)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-(2-methylpropylamino)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 387.65 g/mol, XLogP of 5.81, 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-(2-methylpropylamino)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 46225886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).