[(13S,14R,17S)-17-hydroxy-13-methyl-15-methylidene-7,8,9,11,12,14,16,17-octahydro-6H-cyclopenta[a]phenanthren-3-yl] N,N-diethylsulfamate

C23H33NO4S — CID 20589389

IUPAC[(13S,14R,17S)-17-hydroxy-13-methyl-15-methylidene-7,8,9,11,12,14,16,17-octahydro-6H-cyclopenta[a]phenanthren-3-yl] N,N-diethylsulfamate
SMILESC=C1C[C@H](O)[C@@]2(C)CCC3c4ccc(OS(=O)(=O)N(CC)CC)cc4CCC3[C@H]12
InChIInChI=1S/C23H33NO4S/c1-5-24(6-2)29(26,27)28-17-8-10-18-16(14-17)7-9-20-19(18)11-12-23(4)21(25)13-15(3)22(20)23/h8,10,14,19-22,25H,3,5-7,9,11-13H2,1-2,4H3/t19?,20?,21-,22-,23+/m0/s1
InChIKeyXRHQNAURDKLZPJ-KUADZGEYSA-N
MW419.59 g/mol
LogP4.04
Rot. Bonds5

About [(13S,14R,17S)-17-hydroxy-13-methyl-15-methylidene-7,8,9,11,12,14,16,17-octahydro-6H-cyclopenta[a]phenanthren-3-yl] N,N-diethylsulfamate

[(13S,14R,17S)-17-hydroxy-13-methyl-15-methylidene-7,8,9,11,12,14,16,17-octahydro-6H-cyclopenta[a]phenanthren-3-yl] N,N-diethylsulfamate (PubChem CID 20589389) has the molecular formula C23H33NO4S and a molecular weight of 419.59 g/mol. Its IUPAC name is [(13S,14R,17S)-17-hydroxy-13-methyl-15-methylidene-7,8,9,11,12,14,16,17-octahydro-6H-cyclopenta[a]phenanthren-3-yl] N,N-diethylsulfamate.

Molecular Properties

Compound Name[(13S,14R,17S)-17-hydroxy-13-methyl-15-methylidene-7,8,9,11,12,14,16,17-octahydro-6H-cyclopenta[a]phenanthren-3-yl] N,N-diethylsulfamate
PubChem CID20589389
Molecular FormulaC23H33NO4S
Molecular Weight419.59 g/mol
Exact Mass419.21
IUPAC Name[(13S,14R,17S)-17-hydroxy-13-methyl-15-methylidene-7,8,9,11,12,14,16,17-octahydro-6H-cyclopenta[a]phenanthren-3-yl] N,N-diethylsulfamate
SMILESC=C1C[C@H](O)[C@@]2(C)CCC3c4ccc(OS(=O)(=O)N(CC)CC)cc4CCC3[C@H]12
InChIInChI=1S/C23H33NO4S/c1-5-24(6-2)29(26,27)28-17-8-10-18-16(14-17)7-9-20-19(18)11-12-23(4)21(25)13-15(3)22(20)23/h8,10,14,19-22,25H,3,5-7,9,11-13H2,1-2,4H3/t19?,20?,21-,22-,23+/m0/s1
InChIKeyXRHQNAURDKLZPJ-KUADZGEYSA-N
XLogP4.04
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.59
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(8R,9S,13S,14S,16R,17R)-16,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] N,N-diethylsulfamate
CID 15340500
5-[(13S,14R,17S)-17-hydroxy-13-methyl-15-methylidene-7,8,9,11,12,14,16,17-octahydro-6H-cyclopenta[a]phenanthren-3-yl]pentanoic acid
CID 67689189
[(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
[(13R)-13-methyl-15-methylidene-7,8,9,11,12,14,16,17-octahydro-6H-cyclopenta[a]phenanthren-3-yl] N-acetylsulfamate
CID 57114822
(8S,13R,14R,17R)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol
CID 59912580
(8R,9S,13R,14S,17R)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol
CID 101235253
(8R,9S,13S,14S,17R)-3-(hydroxymethoxy)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol
CID 174381944
(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
3-ethoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol
CID 18519592
[(8R,9S,13S,14R)-13-methyl-15-methylidene-17-oxo-7,8,9,11,12,14-hexahydro-6H-cyclopenta[a]phenanthren-3-yl] N-methylsulfamate
CID 70002572
(8R,9S,13R,14S,16R,17S)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-16,17-diol
CID 101233329

Frequently Asked Questions

What is the IUPAC name of [(13S,14R,17S)-17-hydroxy-13-methyl-15-methylidene-7,8,9,11,12,14,16,17-octahydro-6H-cyclopenta[a]phenanthren-3-yl] N,N-diethylsulfamate?
The IUPAC name of [(13S,14R,17S)-17-hydroxy-13-methyl-15-methylidene-7,8,9,11,12,14,16,17-octahydro-6H-cyclopenta[a]phenanthren-3-yl] N,N-diethylsulfamate (CID 20589389) is [(13S,14R,17S)-17-hydroxy-13-methyl-15-methylidene-7,8,9,11,12,14,16,17-octahydro-6H-cyclopenta[a]phenanthren-3-yl] N,N-diethylsulfamate.
What is the SMILES notation for [(13S,14R,17S)-17-hydroxy-13-methyl-15-methylidene-7,8,9,11,12,14,16,17-octahydro-6H-cyclopenta[a]phenanthren-3-yl] N,N-diethylsulfamate?
The canonical SMILES for [(13S,14R,17S)-17-hydroxy-13-methyl-15-methylidene-7,8,9,11,12,14,16,17-octahydro-6H-cyclopenta[a]phenanthren-3-yl] N,N-diethylsulfamate is C=C1C[C@H](O)[C@@]2(C)CCC3c4ccc(OS(=O)(=O)N(CC)CC)cc4CCC3[C@H]12.
What is the InChIKey of [(13S,14R,17S)-17-hydroxy-13-methyl-15-methylidene-7,8,9,11,12,14,16,17-octahydro-6H-cyclopenta[a]phenanthren-3-yl] N,N-diethylsulfamate?
The InChIKey is XRHQNAURDKLZPJ-KUADZGEYSA-N. The full InChI is InChI=1S/C23H33NO4S/c1-5-24(6-2)29(26,27)28-17-8-10-18-16(14-17)7-9-20-19(18)11-12-23(4)21(25)13-15(3)22(20)23/h8,10,14,19-22,25H,3,5-7,9,11-13H2,1-2,4H3/t19?,20?,21-,22-,23+/m0/s1.
What are the key properties of [(13S,14R,17S)-17-hydroxy-13-methyl-15-methylidene-7,8,9,11,12,14,16,17-octahydro-6H-cyclopenta[a]phenanthren-3-yl] N,N-diethylsulfamate?
[(13S,14R,17S)-17-hydroxy-13-methyl-15-methylidene-7,8,9,11,12,14,16,17-octahydro-6H-cyclopenta[a]phenanthren-3-yl] N,N-diethylsulfamate has a molecular weight of 419.59 g/mol, XLogP of 4.04, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(13S,14R,17S)-17-hydroxy-13-methyl-15-methylidene-7,8,9,11,12,14,16,17-octahydro-6H-cyclopenta[a]phenanthren-3-yl] N,N-diethylsulfamate is sourced from PubChem (CID 20589389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).