[(8S,9S,13R,14S,17R)-2-ethyl-13-methyl-17-[(3-methyl-1,2-oxazol-5-yl)methyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] sulfamate

C25H34N2O4S — CID 25172193

IUPAC[(8S,9S,13R,14S,17R)-2-ethyl-13-methyl-17-[(3-methyl-1,2-oxazol-5-yl)methyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] sulfamate
SMILESCCc1cc2c(cc1OS(N)(=O)=O)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](Cc3cc(C)no3)CC[C@@H]12
InChIInChI=1S/C25H34N2O4S/c1-4-16-12-22-17(13-24(16)31-32(26,28)29)5-7-21-20(22)9-10-25(3)18(6-8-23(21)25)14-19-11-15(2)27-30-19/h11-13,18,20-21,23H,4-10,14H2,1-3H3,(H2,26,28,29)/t18-,20+,21-,23+,25-/m1/s1
InChIKeyIOIPLFXOOOJORW-GZSZSNQWSA-N
MW458.62 g/mol
LogP4.84
Rot. Bonds5

About [(8S,9S,13R,14S,17R)-2-ethyl-13-methyl-17-[(3-methyl-1,2-oxazol-5-yl)methyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] sulfamate

[(8S,9S,13R,14S,17R)-2-ethyl-13-methyl-17-[(3-methyl-1,2-oxazol-5-yl)methyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] sulfamate (PubChem CID 25172193) has the molecular formula C25H34N2O4S and a molecular weight of 458.62 g/mol. Its IUPAC name is [(8S,9S,13R,14S,17R)-2-ethyl-13-methyl-17-[(3-methyl-1,2-oxazol-5-yl)methyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] sulfamate.

Molecular Properties

Compound Name[(8S,9S,13R,14S,17R)-2-ethyl-13-methyl-17-[(3-methyl-1,2-oxazol-5-yl)methyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] sulfamate
PubChem CID25172193
Molecular FormulaC25H34N2O4S
Molecular Weight458.62 g/mol
Exact Mass458.22
IUPAC Name[(8S,9S,13R,14S,17R)-2-ethyl-13-methyl-17-[(3-methyl-1,2-oxazol-5-yl)methyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] sulfamate
SMILESCCc1cc2c(cc1OS(N)(=O)=O)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](Cc3cc(C)no3)CC[C@@H]12
InChIInChI=1S/C25H34N2O4S/c1-4-16-12-22-17(13-24(16)31-32(26,28)29)5-7-21-20(22)9-10-25(3)18(6-8-23(21)25)14-19-11-15(2)27-30-19/h11-13,18,20-21,23H,4-10,14H2,1-3H3,(H2,26,28,29)/t18-,20+,21-,23+,25-/m1/s1
InChIKeyIOIPLFXOOOJORW-GZSZSNQWSA-N
XLogP4.84
TPSA95.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.62
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(8S,9S,13R,14S,17R)-2-ethyl-13-methyl-17-[(3-methyl-1,2-oxazol-5-yl)methyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] sulfamate with MolForge

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Related Compounds

ethyl 2-[(13R,17R)-2-ethyl-13-methyl-3-sulfamoyloxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]acetate
CID 58636533
[(8S,9S,13R,14S,17R)-2-ethyl-13-methyl-17-(2H-tetrazol-5-ylmethyl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] sulfamate
CID 25171974
[(13S,17S)-2-ethyl-13-methyl-17-(nitromethyl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] sulfamate
CID 71167187
[(13S,17R)-17-(dicyanomethyl)-2-ethyl-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] sulfamate
CID 88977415
[(8R,9S,13S,14S,17S)-2-methoxy-13-methyl-3-sulfamoyloxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] methanesulfonate
CID 46196910
O-[[(13R,17R)-2-ethyl-17-(2-fluoroethyl)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxysulfanyloxy]hydroxylamine
CID 58972051
[(9S,13S)-2-methoxy-13-methyl-3-sulfamoyloxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] sulfamate
CID 89367583
[(13S)-2-methoxy-13-methyl-3-sulfamoyloxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] sulfamate
CID 23646377
(13R,17R)-17-(4,5-dihydro-1,3-oxazol-2-ylmethyl)-2-ethyl-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol
CID 58972059
[(13S,17S)-17-hydroxy-13-methyl-2-methylsulfanyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] sulfamate
CID 10135454
(13R,17R)-17-(2,2-difluoroethyl)-2-ethyl-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol
CID 58972069
5-[[(8S,9S,13R,14S,17R)-2-ethyl-13-methyl-3-phenylmethoxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]methyl]-2-methyltetrazole
CID 25171552

Frequently Asked Questions

What is the IUPAC name of [(8S,9S,13R,14S,17R)-2-ethyl-13-methyl-17-[(3-methyl-1,2-oxazol-5-yl)methyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] sulfamate?
The IUPAC name of [(8S,9S,13R,14S,17R)-2-ethyl-13-methyl-17-[(3-methyl-1,2-oxazol-5-yl)methyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] sulfamate (CID 25172193) is [(8S,9S,13R,14S,17R)-2-ethyl-13-methyl-17-[(3-methyl-1,2-oxazol-5-yl)methyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] sulfamate.
What is the SMILES notation for [(8S,9S,13R,14S,17R)-2-ethyl-13-methyl-17-[(3-methyl-1,2-oxazol-5-yl)methyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] sulfamate?
The canonical SMILES for [(8S,9S,13R,14S,17R)-2-ethyl-13-methyl-17-[(3-methyl-1,2-oxazol-5-yl)methyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] sulfamate is CCc1cc2c(cc1OS(N)(=O)=O)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](Cc3cc(C)no3)CC[C@@H]12.
What is the InChIKey of [(8S,9S,13R,14S,17R)-2-ethyl-13-methyl-17-[(3-methyl-1,2-oxazol-5-yl)methyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] sulfamate?
The InChIKey is IOIPLFXOOOJORW-GZSZSNQWSA-N. The full InChI is InChI=1S/C25H34N2O4S/c1-4-16-12-22-17(13-24(16)31-32(26,28)29)5-7-21-20(22)9-10-25(3)18(6-8-23(21)25)14-19-11-15(2)27-30-19/h11-13,18,20-21,23H,4-10,14H2,1-3H3,(H2,26,28,29)/t18-,20+,21-,23+,25-/m1/s1.
What are the key properties of [(8S,9S,13R,14S,17R)-2-ethyl-13-methyl-17-[(3-methyl-1,2-oxazol-5-yl)methyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] sulfamate?
[(8S,9S,13R,14S,17R)-2-ethyl-13-methyl-17-[(3-methyl-1,2-oxazol-5-yl)methyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] sulfamate has a molecular weight of 458.62 g/mol, XLogP of 4.84, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(8S,9S,13R,14S,17R)-2-ethyl-13-methyl-17-[(3-methyl-1,2-oxazol-5-yl)methyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] sulfamate is sourced from PubChem (CID 25172193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).