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

C27H48N2O — CID 46225912

IUPAC(3S,5S,9R,10S,13R,14R,17R)-17-[(2S)-1-[3-(dimethylamino)propylamino]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
SMILESC[C@H](CNCCCN(C)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/C27H48N2O/c1-19(18-28-15-6-16-29(4)5)23-9-10-24-22-8-7-20-17-21(30)11-13-26(20,2)25(22)12-14-27(23,24)3/h8,19-21,23-25,28,30H,6-7,9-18H2,1-5H3/t19-,20+,21+,23-,24+,25+,26+,27-/m1/s1
InChIKeyBGCFYQRXGUZBNZ-SKCNUYALSA-N
MW416.69 g/mol
LogP5.10
Rot. Bonds7

About (3S,5S,9R,10S,13R,14R,17R)-17-[(2S)-1-[3-(dimethylamino)propylamino]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-[3-(dimethylamino)propylamino]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 46225912) has the molecular formula C27H48N2O and a molecular weight of 416.69 g/mol. Its IUPAC name is (3S,5S,9R,10S,13R,14R,17R)-17-[(2S)-1-[3-(dimethylamino)propylamino]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-[3-(dimethylamino)propylamino]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 CID46225912
Molecular FormulaC27H48N2O
Molecular Weight416.69 g/mol
Exact Mass416.38
IUPAC Name(3S,5S,9R,10S,13R,14R,17R)-17-[(2S)-1-[3-(dimethylamino)propylamino]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
SMILESC[C@H](CNCCCN(C)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/C27H48N2O/c1-19(18-28-15-6-16-29(4)5)23-9-10-24-22-8-7-20-17-21(30)11-13-26(20,2)25(22)12-14-27(23,24)3/h8,19-21,23-25,28,30H,6-7,9-18H2,1-5H3/t19-,20+,21+,23-,24+,25+,26+,27-/m1/s1
InChIKeyBGCFYQRXGUZBNZ-SKCNUYALSA-N
XLogP5.10
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.69
LogP ≤ 55.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-[3-(dimethylamino)propylamino]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-[3-(dimethylamino)propylamino]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-[3-(dimethylamino)propylamino]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 46225912) is (3S,5S,9R,10S,13R,14R,17R)-17-[(2S)-1-[3-(dimethylamino)propylamino]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-[3-(dimethylamino)propylamino]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-[3-(dimethylamino)propylamino]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 C[C@H](CNCCCN(C)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-[3-(dimethylamino)propylamino]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 BGCFYQRXGUZBNZ-SKCNUYALSA-N. The full InChI is InChI=1S/C27H48N2O/c1-19(18-28-15-6-16-29(4)5)23-9-10-24-22-8-7-20-17-21(30)11-13-26(20,2)25(22)12-14-27(23,24)3/h8,19-21,23-25,28,30H,6-7,9-18H2,1-5H3/t19-,20+,21+,23-,24+,25+,26+,27-/m1/s1.
What are the key properties of (3S,5S,9R,10S,13R,14R,17R)-17-[(2S)-1-[3-(dimethylamino)propylamino]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-[3-(dimethylamino)propylamino]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 416.69 g/mol, XLogP of 5.10, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5S,9R,10S,13R,14R,17R)-17-[(2S)-1-[3-(dimethylamino)propylamino]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 46225912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).