[(8S,9S,11S,13S,14S,17S)-17-hydroxy-8,13-dimethyl-11-[4-[7-[methyl(propan-2-yl)amino]heptoxy]phenyl]-7,9,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-3-yl] sulfamate

C36H54N2O5S — CID 70002404

IUPAC[(8S,9S,11S,13S,14S,17S)-17-hydroxy-8,13-dimethyl-11-[4-[7-[methyl(propan-2-yl)amino]heptoxy]phenyl]-7,9,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-3-yl] sulfamate
SMILESCC(C)N(C)CCCCCCCOc1ccc([C@H]2C[C@@]3(C)[C@@H](CC[C@@H]3O)[C@]3(C)CCc4cc(OS(N)(=O)=O)ccc4[C@@H]23)cc1
InChIInChI=1S/C36H54N2O5S/c1-25(2)38(5)21-9-7-6-8-10-22-42-28-13-11-26(12-14-28)31-24-36(4)32(17-18-33(36)39)35(3)20-19-27-23-29(43-44(37,40)41)15-16-30(27)34(31)35/h11-16,23,25,31-34,39H,6-10,17-22,24H2,1-5H3,(H2,37,40,41)/t31-,32+,33+,34+,35+,36+/m1/s1
InChIKeyFKDHZIXSEOCRRG-WXSFHFDCSA-N
MW626.90 g/mol
LogP6.94
Rot. Bonds13

About [(8S,9S,11S,13S,14S,17S)-17-hydroxy-8,13-dimethyl-11-[4-[7-[methyl(propan-2-yl)amino]heptoxy]phenyl]-7,9,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-3-yl] sulfamate

[(8S,9S,11S,13S,14S,17S)-17-hydroxy-8,13-dimethyl-11-[4-[7-[methyl(propan-2-yl)amino]heptoxy]phenyl]-7,9,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-3-yl] sulfamate (PubChem CID 70002404) has the molecular formula C36H54N2O5S and a molecular weight of 626.90 g/mol. Its IUPAC name is [(8S,9S,11S,13S,14S,17S)-17-hydroxy-8,13-dimethyl-11-[4-[7-[methyl(propan-2-yl)amino]heptoxy]phenyl]-7,9,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-3-yl] sulfamate.

Molecular Properties

Compound Name[(8S,9S,11S,13S,14S,17S)-17-hydroxy-8,13-dimethyl-11-[4-[7-[methyl(propan-2-yl)amino]heptoxy]phenyl]-7,9,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-3-yl] sulfamate
PubChem CID70002404
Molecular FormulaC36H54N2O5S
Molecular Weight626.90 g/mol
Exact Mass626.38
IUPAC Name[(8S,9S,11S,13S,14S,17S)-17-hydroxy-8,13-dimethyl-11-[4-[7-[methyl(propan-2-yl)amino]heptoxy]phenyl]-7,9,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-3-yl] sulfamate
SMILESCC(C)N(C)CCCCCCCOc1ccc([C@H]2C[C@@]3(C)[C@@H](CC[C@@H]3O)[C@]3(C)CCc4cc(OS(N)(=O)=O)ccc4[C@@H]23)cc1
InChIInChI=1S/C36H54N2O5S/c1-25(2)38(5)21-9-7-6-8-10-22-42-28-13-11-26(12-14-28)31-24-36(4)32(17-18-33(36)39)35(3)20-19-27-23-29(43-44(37,40)41)15-16-30(27)34(31)35/h11-16,23,25,31-34,39H,6-10,17-22,24H2,1-5H3,(H2,37,40,41)/t31-,32+,33+,34+,35+,36+/m1/s1
InChIKeyFKDHZIXSEOCRRG-WXSFHFDCSA-N
XLogP6.94
TPSA102.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.90
LogP ≤ 56.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(8S,9S,11S,13S,14S,17S)-17-hydroxy-8,13-dimethyl-11-[4-[7-[methyl(propan-2-yl)amino]heptoxy]phenyl]-7,9,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-3-yl] sulfamate with MolForge

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Related Compounds

[(8S,11S,13S,17S)-17-hydroxy-8,13-dimethyl-11-[4-[8-[methyl(propan-2-yl)amino]-8-oxooctoxy]phenyl]-7,9,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-3-yl] acetate
CID 10167958
[(8R,11S,13S,17S)-8-ethenyl-17-hydroxy-13-methyl-11-[4-(2-piperidin-1-ylethoxy)phenyl]-7,9,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-3-yl] sulfamate
CID 10188471
N-butyl-2-[5-[4-[(8S,9R,13S,14S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-yl]phenoxy]pentylsulfanyl]-N-methylacetamide
CID 21121480
(8S,9R,11S,13S,14S,17S)-11-[4-[2-[butyl(methyl)amino]ethoxy]phenyl]-4-chloro-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
CID 20657698
(8R,9S,13S,14S,17S)-3-(3-aminopropoxy)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol
CID 68803946
1-[5-[4-[(8S,9R,11S,13S,14S,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-yl]phenoxy]pentylsulfonyl]imidazolidin-2-one
CID 67681794
(8S,9R,11S,13S,14S,17S)-11-[4-(2-iodoethoxy)phenyl]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
CID 10792026
[(13R,17R)-17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] hydrogen sulfate
CID 53477783
(9S,14S,17S)-3-fluorosulfonyloxy-17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene
CID 130224153
1-(4-chlorophenyl)-3-[5-[4-[(8S,9R,11S,13S,14S,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-yl]phenoxy]pentylsulfonyl]urea
CID 67683270
[(8R,9S,13S,14S,17R)-16-fluoro-13-methyl-3-sulfamoyloxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] sulfamate
CID 91589139
(8R,9S,13S,14S,17S)-3-(hydroxymethoxy)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol
CID 54272991

Frequently Asked Questions

What is the IUPAC name of [(8S,9S,11S,13S,14S,17S)-17-hydroxy-8,13-dimethyl-11-[4-[7-[methyl(propan-2-yl)amino]heptoxy]phenyl]-7,9,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-3-yl] sulfamate?
The IUPAC name of [(8S,9S,11S,13S,14S,17S)-17-hydroxy-8,13-dimethyl-11-[4-[7-[methyl(propan-2-yl)amino]heptoxy]phenyl]-7,9,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-3-yl] sulfamate (CID 70002404) is [(8S,9S,11S,13S,14S,17S)-17-hydroxy-8,13-dimethyl-11-[4-[7-[methyl(propan-2-yl)amino]heptoxy]phenyl]-7,9,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-3-yl] sulfamate.
What is the SMILES notation for [(8S,9S,11S,13S,14S,17S)-17-hydroxy-8,13-dimethyl-11-[4-[7-[methyl(propan-2-yl)amino]heptoxy]phenyl]-7,9,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-3-yl] sulfamate?
The canonical SMILES for [(8S,9S,11S,13S,14S,17S)-17-hydroxy-8,13-dimethyl-11-[4-[7-[methyl(propan-2-yl)amino]heptoxy]phenyl]-7,9,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-3-yl] sulfamate is CC(C)N(C)CCCCCCCOc1ccc([C@H]2C[C@@]3(C)[C@@H](CC[C@@H]3O)[C@]3(C)CCc4cc(OS(N)(=O)=O)ccc4[C@@H]23)cc1.
What is the InChIKey of [(8S,9S,11S,13S,14S,17S)-17-hydroxy-8,13-dimethyl-11-[4-[7-[methyl(propan-2-yl)amino]heptoxy]phenyl]-7,9,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-3-yl] sulfamate?
The InChIKey is FKDHZIXSEOCRRG-WXSFHFDCSA-N. The full InChI is InChI=1S/C36H54N2O5S/c1-25(2)38(5)21-9-7-6-8-10-22-42-28-13-11-26(12-14-28)31-24-36(4)32(17-18-33(36)39)35(3)20-19-27-23-29(43-44(37,40)41)15-16-30(27)34(31)35/h11-16,23,25,31-34,39H,6-10,17-22,24H2,1-5H3,(H2,37,40,41)/t31-,32+,33+,34+,35+,36+/m1/s1.
What are the key properties of [(8S,9S,11S,13S,14S,17S)-17-hydroxy-8,13-dimethyl-11-[4-[7-[methyl(propan-2-yl)amino]heptoxy]phenyl]-7,9,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-3-yl] sulfamate?
[(8S,9S,11S,13S,14S,17S)-17-hydroxy-8,13-dimethyl-11-[4-[7-[methyl(propan-2-yl)amino]heptoxy]phenyl]-7,9,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-3-yl] sulfamate has a molecular weight of 626.90 g/mol, XLogP of 6.94, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(8S,9S,11S,13S,14S,17S)-17-hydroxy-8,13-dimethyl-11-[4-[7-[methyl(propan-2-yl)amino]heptoxy]phenyl]-7,9,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-3-yl] sulfamate is sourced from PubChem (CID 70002404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).