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

C22H31F2NO3S — CID 53363464

IUPAC[(8S,9S,13R,14S,17R)-17-(2,2-difluoroethyl)-2-ethyl-13-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](CC(F)F)CC[C@@H]12
InChIInChI=1S/C22H31F2NO3S/c1-3-13-10-18-14(11-20(13)28-29(25,26)27)4-6-17-16(18)8-9-22(2)15(12-21(23)24)5-7-19(17)22/h10-11,15-17,19,21H,3-9,12H2,1-2H3,(H2,25,26,27)/t15-,16+,17-,19+,22-/m1/s1
InChIKeyPQAHOWIKYWLQKM-QGAUHXJISA-N
MW427.56 g/mol
LogP4.96
Rot. Bonds5

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

[(8S,9S,13R,14S,17R)-17-(2,2-difluoroethyl)-2-ethyl-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] sulfamate (PubChem CID 53363464) has the molecular formula C22H31F2NO3S and a molecular weight of 427.56 g/mol. Its IUPAC name is [(8S,9S,13R,14S,17R)-17-(2,2-difluoroethyl)-2-ethyl-13-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)-17-(2,2-difluoroethyl)-2-ethyl-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] sulfamate
PubChem CID53363464
Molecular FormulaC22H31F2NO3S
Molecular Weight427.56 g/mol
Exact Mass427.20
IUPAC Name[(8S,9S,13R,14S,17R)-17-(2,2-difluoroethyl)-2-ethyl-13-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](CC(F)F)CC[C@@H]12
InChIInChI=1S/C22H31F2NO3S/c1-3-13-10-18-14(11-20(13)28-29(25,26)27)4-6-17-16(18)8-9-22(2)15(12-21(23)24)5-7-19(17)22/h10-11,15-17,19,21H,3-9,12H2,1-2H3,(H2,25,26,27)/t15-,16+,17-,19+,22-/m1/s1
InChIKeyPQAHOWIKYWLQKM-QGAUHXJISA-N
XLogP4.96
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.56
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(8S,9S,13R,14S,17R)-17-(2,2-difluoroethyl)-2-ethyl-13-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)-17-(2,2-difluoroethyl)-2-ethyl-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] sulfamate (CID 53363464) is [(8S,9S,13R,14S,17R)-17-(2,2-difluoroethyl)-2-ethyl-13-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)-17-(2,2-difluoroethyl)-2-ethyl-13-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)-17-(2,2-difluoroethyl)-2-ethyl-13-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](CC(F)F)CC[C@@H]12.
What is the InChIKey of [(8S,9S,13R,14S,17R)-17-(2,2-difluoroethyl)-2-ethyl-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] sulfamate?
The InChIKey is PQAHOWIKYWLQKM-QGAUHXJISA-N. The full InChI is InChI=1S/C22H31F2NO3S/c1-3-13-10-18-14(11-20(13)28-29(25,26)27)4-6-17-16(18)8-9-22(2)15(12-21(23)24)5-7-19(17)22/h10-11,15-17,19,21H,3-9,12H2,1-2H3,(H2,25,26,27)/t15-,16+,17-,19+,22-/m1/s1.
What are the key properties of [(8S,9S,13R,14S,17R)-17-(2,2-difluoroethyl)-2-ethyl-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] sulfamate?
[(8S,9S,13R,14S,17R)-17-(2,2-difluoroethyl)-2-ethyl-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] sulfamate has a molecular weight of 427.56 g/mol, XLogP of 4.96, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(8S,9S,13R,14S,17R)-17-(2,2-difluoroethyl)-2-ethyl-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] sulfamate is sourced from PubChem (CID 53363464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).