(13R)-17-[3-(dimethylamino)propylamino]-13-methylsulfanyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol

C23H36N2OS — CID 139418089

IUPAC(13R)-17-[3-(dimethylamino)propylamino]-13-methylsulfanyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol
SMILESCS[C@]12CCC3c4ccc(O)cc4CCC3C1CCC2NCCCN(C)C
InChIInChI=1S/C23H36N2OS/c1-25(2)14-4-13-24-22-10-9-21-20-7-5-16-15-17(26)6-8-18(16)19(20)11-12-23(21,22)27-3/h6,8,15,19-22,24,26H,4-5,7,9-14H2,1-3H3/t19?,20?,21?,22?,23-/m1/s1
InChIKeyQJEVJLYVBXOAQV-PMNLSXDQSA-N
MW388.62 g/mol
LogP4.25
Rot. Bonds6

About (13R)-17-[3-(dimethylamino)propylamino]-13-methylsulfanyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol

(13R)-17-[3-(dimethylamino)propylamino]-13-methylsulfanyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol (PubChem CID 139418089) has the molecular formula C23H36N2OS and a molecular weight of 388.62 g/mol. Its IUPAC name is (13R)-17-[3-(dimethylamino)propylamino]-13-methylsulfanyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol.

Molecular Properties

Compound Name(13R)-17-[3-(dimethylamino)propylamino]-13-methylsulfanyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol
PubChem CID139418089
Molecular FormulaC23H36N2OS
Molecular Weight388.62 g/mol
Exact Mass388.25
IUPAC Name(13R)-17-[3-(dimethylamino)propylamino]-13-methylsulfanyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol
SMILESCS[C@]12CCC3c4ccc(O)cc4CCC3C1CCC2NCCCN(C)C
InChIInChI=1S/C23H36N2OS/c1-25(2)14-4-13-24-22-10-9-21-20-7-5-16-15-17(26)6-8-18(16)19(20)11-12-23(21,22)27-3/h6,8,15,19-22,24,26H,4-5,7,9-14H2,1-3H3/t19?,20?,21?,22?,23-/m1/s1
InChIKeyQJEVJLYVBXOAQV-PMNLSXDQSA-N
XLogP4.25
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.62
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (13R)-17-[3-(dimethylamino)propylamino]-13-methylsulfanyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol?
The IUPAC name of (13R)-17-[3-(dimethylamino)propylamino]-13-methylsulfanyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol (CID 139418089) is (13R)-17-[3-(dimethylamino)propylamino]-13-methylsulfanyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol.
What is the SMILES notation for (13R)-17-[3-(dimethylamino)propylamino]-13-methylsulfanyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol?
The canonical SMILES for (13R)-17-[3-(dimethylamino)propylamino]-13-methylsulfanyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol is CS[C@]12CCC3c4ccc(O)cc4CCC3C1CCC2NCCCN(C)C.
What is the InChIKey of (13R)-17-[3-(dimethylamino)propylamino]-13-methylsulfanyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol?
The InChIKey is QJEVJLYVBXOAQV-PMNLSXDQSA-N. The full InChI is InChI=1S/C23H36N2OS/c1-25(2)14-4-13-24-22-10-9-21-20-7-5-16-15-17(26)6-8-18(16)19(20)11-12-23(21,22)27-3/h6,8,15,19-22,24,26H,4-5,7,9-14H2,1-3H3/t19?,20?,21?,22?,23-/m1/s1.
What are the key properties of (13R)-17-[3-(dimethylamino)propylamino]-13-methylsulfanyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol?
(13R)-17-[3-(dimethylamino)propylamino]-13-methylsulfanyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol has a molecular weight of 388.62 g/mol, XLogP of 4.25, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (13R)-17-[3-(dimethylamino)propylamino]-13-methylsulfanyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol is sourced from PubChem (CID 139418089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).