[(13S,17R)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] N,N-dipentylsulfamate

C28H45NO4S — CID 58715312

IUPAC[(13S,17R)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] N,N-dipentylsulfamate
SMILESCCCCCN(CCCCC)S(=O)(=O)O[C@@H]1CCC2C3CCc4cc(O)ccc4C3CC[C@@]21C
InChIInChI=1S/C28H45NO4S/c1-4-6-8-18-29(19-9-7-5-2)34(31,32)33-27-15-14-26-25-12-10-21-20-22(30)11-13-23(21)24(25)16-17-28(26,27)3/h11,13,20,24-27,30H,4-10,12,14-19H2,1-3H3/t24?,25?,26?,27-,28+/m1/s1
InChIKeyKDFSCKYMWHTXNH-LPJFGIBUSA-N
MW491.74 g/mol
LogP6.56
Rot. Bonds11

About [(13S,17R)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] N,N-dipentylsulfamate

[(13S,17R)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] N,N-dipentylsulfamate (PubChem CID 58715312) has the molecular formula C28H45NO4S and a molecular weight of 491.74 g/mol. Its IUPAC name is [(13S,17R)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] N,N-dipentylsulfamate.

Molecular Properties

Compound Name[(13S,17R)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] N,N-dipentylsulfamate
PubChem CID58715312
Molecular FormulaC28H45NO4S
Molecular Weight491.74 g/mol
Exact Mass491.31
IUPAC Name[(13S,17R)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] N,N-dipentylsulfamate
SMILESCCCCCN(CCCCC)S(=O)(=O)O[C@@H]1CCC2C3CCc4cc(O)ccc4C3CC[C@@]21C
InChIInChI=1S/C28H45NO4S/c1-4-6-8-18-29(19-9-7-5-2)34(31,32)33-27-15-14-26-25-12-10-21-20-22(30)11-13-23(21)24(25)16-17-28(26,27)3/h11,13,20,24-27,30H,4-10,12,14-19H2,1-3H3/t24?,25?,26?,27-,28+/m1/s1
InChIKeyKDFSCKYMWHTXNH-LPJFGIBUSA-N
XLogP6.56
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.74
LogP ≤ 56.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(13S,17R)-3-aminoperoxysulfanyloxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] N,N-dipentylsulfamate
CID 58715321
(8R,9S,13S,14S)-13-methyl-17-octoxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol
CID 70017297
(3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl) sulfamate
CID 22024169
(13S,17S)-17-(dimethylamino-methylidene-oxo-λ6-sulfanyl)oxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol
CID 88893389
[(8S,9R,13S,14S,17S)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] octadecanoate
CID 163007926
[(8S,9S,13S,14S,17S)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] pentanoate
CID 7060996
(3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl) 4-methylbenzenesulfonate
CID 4028411
potassium [(8R,9S,13S,14S,17S)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]oxysulfonyl sulfate
CID 87987974
[(8R,9S,13S,14S)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] undec-3-enoate
CID 154095482
13-methyl-17-propan-2-yloxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol
CID 165146086
(8R,9S,13S,14R)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol;sulfuric acid
CID 162333996
ethane;17-(3-hydroxypropoxy)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol
CID 142613703

Frequently Asked Questions

What is the IUPAC name of [(13S,17R)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] N,N-dipentylsulfamate?
The IUPAC name of [(13S,17R)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] N,N-dipentylsulfamate (CID 58715312) is [(13S,17R)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] N,N-dipentylsulfamate.
What is the SMILES notation for [(13S,17R)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] N,N-dipentylsulfamate?
The canonical SMILES for [(13S,17R)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] N,N-dipentylsulfamate is CCCCCN(CCCCC)S(=O)(=O)O[C@@H]1CCC2C3CCc4cc(O)ccc4C3CC[C@@]21C.
What is the InChIKey of [(13S,17R)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] N,N-dipentylsulfamate?
The InChIKey is KDFSCKYMWHTXNH-LPJFGIBUSA-N. The full InChI is InChI=1S/C28H45NO4S/c1-4-6-8-18-29(19-9-7-5-2)34(31,32)33-27-15-14-26-25-12-10-21-20-22(30)11-13-23(21)24(25)16-17-28(26,27)3/h11,13,20,24-27,30H,4-10,12,14-19H2,1-3H3/t24?,25?,26?,27-,28+/m1/s1.
What are the key properties of [(13S,17R)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] N,N-dipentylsulfamate?
[(13S,17R)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] N,N-dipentylsulfamate has a molecular weight of 491.74 g/mol, XLogP of 6.56, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(13S,17R)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] N,N-dipentylsulfamate is sourced from PubChem (CID 58715312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).