[(8R,9S,10R,13S,14S,17R)-17-[(4-tert-butylphenyl)methyl]-17-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] sulfamate

C30H45NO4S — CID 127053168

IUPAC[(8R,9S,10R,13S,14S,17R)-17-[(4-tert-butylphenyl)methyl]-17-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] sulfamate
SMILESCC(C)(C)c1ccc(C[C@]2(O)CC[C@H]3[C@@H]4CC=C5CC(OS(N)(=O)=O)CC[C@]5(C)[C@H]4CC[C@@]32C)cc1
InChIInChI=1S/C30H45NO4S/c1-27(2,3)21-8-6-20(7-9-21)19-30(32)17-14-26-24-11-10-22-18-23(35-36(31,33)34)12-15-28(22,4)25(24)13-16-29(26,30)5/h6-10,23-26,32H,11-19H2,1-5H3,(H2,31,33,34)/t23?,24-,25+,26+,28+,29+,30-/m1/s1
InChIKeyFHHHJWXRFGAVKG-CASLYNHOSA-N
MW515.76 g/mol
LogP5.81
Rot. Bonds4

About [(8R,9S,10R,13S,14S,17R)-17-[(4-tert-butylphenyl)methyl]-17-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] sulfamate

[(8R,9S,10R,13S,14S,17R)-17-[(4-tert-butylphenyl)methyl]-17-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] sulfamate (PubChem CID 127053168) has the molecular formula C30H45NO4S and a molecular weight of 515.76 g/mol. Its IUPAC name is [(8R,9S,10R,13S,14S,17R)-17-[(4-tert-butylphenyl)methyl]-17-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] sulfamate.

Molecular Properties

Compound Name[(8R,9S,10R,13S,14S,17R)-17-[(4-tert-butylphenyl)methyl]-17-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] sulfamate
PubChem CID127053168
Molecular FormulaC30H45NO4S
Molecular Weight515.76 g/mol
Exact Mass515.31
IUPAC Name[(8R,9S,10R,13S,14S,17R)-17-[(4-tert-butylphenyl)methyl]-17-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] sulfamate
SMILESCC(C)(C)c1ccc(C[C@]2(O)CC[C@H]3[C@@H]4CC=C5CC(OS(N)(=O)=O)CC[C@]5(C)[C@H]4CC[C@@]32C)cc1
InChIInChI=1S/C30H45NO4S/c1-27(2,3)21-8-6-20(7-9-21)19-30(32)17-14-26-24-11-10-22-18-23(35-36(31,33)34)12-15-28(22,4)25(24)13-16-29(26,30)5/h6-10,23-26,32H,11-19H2,1-5H3,(H2,31,33,34)/t23?,24-,25+,26+,28+,29+,30-/m1/s1
InChIKeyFHHHJWXRFGAVKG-CASLYNHOSA-N
XLogP5.81
TPSA89.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.76
LogP ≤ 55.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(8R,9S,10R,13S,14S,17R)-17-[(4-tert-butylphenyl)methyl]-17-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] sulfamate with MolForge

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Related Compounds

[17-[(4-tert-butylphenyl)methyl]-17-hydroxy-13-methyl-2-methylsulfanyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] sulfamate
CID 69206355
(8R,9S,13S,14S)-17-[(4-tert-butylphenyl)methyl]-17-hydroxy-2-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3-sulfonamide
CID 46882367
[(3R,8S,9R,10R,13S,14R,17S)-17-hydroxy-10,13-dimethyl-17-(2-phenylethynyl)-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 124768834
[(3S,8R,9S,10S,13S,14R,17S)-17-hydroxy-10,13-dimethyl-17-(2-phenylethynyl)-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 162941768
(3R,8R,9S,10R,13S,14S,17S)-17-(2-aminoethyl)-10,13-dimethyl-3-[(2R)-oxan-2-yl]oxy-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ol
CID 99572567
[(3R,8R,9S,10R,13S,14S,17R)-17-ethynyl-17-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 99565800
(17R)-10,13-dimethyl-17-prop-2-enyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-diol
CID 2748224
1-[(13S,17S)-3-methoxy-10,13,17-trimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone
CID 130253869
[(3S,8R,9S,10R,13S,14S,17S)-17-hydroxy-10,13,17-trimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] propanoate
CID 3085209
(8R,9R,10R,13S,14S)-3-(methoxymethoxy)-10,13,17-trimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ol
CID 70602264
azanium [(3R,8S,9R,10S,13R,14R)-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] sulfate
CID 10317944
3-[(3S,8R,9S,10R,13S,14S,17R)-3,17-dihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]propanal
CID 88774888

Frequently Asked Questions

What is the IUPAC name of [(8R,9S,10R,13S,14S,17R)-17-[(4-tert-butylphenyl)methyl]-17-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] sulfamate?
The IUPAC name of [(8R,9S,10R,13S,14S,17R)-17-[(4-tert-butylphenyl)methyl]-17-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] sulfamate (CID 127053168) is [(8R,9S,10R,13S,14S,17R)-17-[(4-tert-butylphenyl)methyl]-17-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] sulfamate.
What is the SMILES notation for [(8R,9S,10R,13S,14S,17R)-17-[(4-tert-butylphenyl)methyl]-17-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] sulfamate?
The canonical SMILES for [(8R,9S,10R,13S,14S,17R)-17-[(4-tert-butylphenyl)methyl]-17-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] sulfamate is CC(C)(C)c1ccc(C[C@]2(O)CC[C@H]3[C@@H]4CC=C5CC(OS(N)(=O)=O)CC[C@]5(C)[C@H]4CC[C@@]32C)cc1.
What is the InChIKey of [(8R,9S,10R,13S,14S,17R)-17-[(4-tert-butylphenyl)methyl]-17-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] sulfamate?
The InChIKey is FHHHJWXRFGAVKG-CASLYNHOSA-N. The full InChI is InChI=1S/C30H45NO4S/c1-27(2,3)21-8-6-20(7-9-21)19-30(32)17-14-26-24-11-10-22-18-23(35-36(31,33)34)12-15-28(22,4)25(24)13-16-29(26,30)5/h6-10,23-26,32H,11-19H2,1-5H3,(H2,31,33,34)/t23?,24-,25+,26+,28+,29+,30-/m1/s1.
What are the key properties of [(8R,9S,10R,13S,14S,17R)-17-[(4-tert-butylphenyl)methyl]-17-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] sulfamate?
[(8R,9S,10R,13S,14S,17R)-17-[(4-tert-butylphenyl)methyl]-17-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] sulfamate has a molecular weight of 515.76 g/mol, XLogP of 5.81, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(8R,9S,10R,13S,14S,17R)-17-[(4-tert-butylphenyl)methyl]-17-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] sulfamate is sourced from PubChem (CID 127053168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).