[(8R,9S,13S,14S)-2-ethoxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] sulfamate

C20H27NO5S — CID 11372800

IUPAC[(8R,9S,13S,14S)-2-ethoxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] sulfamate
SMILESCCOc1cc2c(cc1OS(N)(=O)=O)CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIInChI=1S/C20H27NO5S/c1-3-25-17-11-15-12(10-18(17)26-27(21,23)24)4-5-14-13(15)8-9-20(2)16(14)6-7-19(20)22/h10-11,13-14,16H,3-9H2,1-2H3,(H2,21,23,24)/t13-,14+,16-,20-/m0/s1
InChIKeyKLUBMCIEPHWLGE-IDLUEMFASA-N
MW393.51 g/mol
LogP3.09
Rot. Bonds4

About [(8R,9S,13S,14S)-2-ethoxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] sulfamate

[(8R,9S,13S,14S)-2-ethoxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] sulfamate (PubChem CID 11372800) has the molecular formula C20H27NO5S and a molecular weight of 393.51 g/mol. Its IUPAC name is [(8R,9S,13S,14S)-2-ethoxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] sulfamate.

Molecular Properties

Compound Name[(8R,9S,13S,14S)-2-ethoxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] sulfamate
PubChem CID11372800
Molecular FormulaC20H27NO5S
Molecular Weight393.51 g/mol
Exact Mass393.16
IUPAC Name[(8R,9S,13S,14S)-2-ethoxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] sulfamate
SMILESCCOc1cc2c(cc1OS(N)(=O)=O)CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIInChI=1S/C20H27NO5S/c1-3-25-17-11-15-12(10-18(17)26-27(21,23)24)4-5-14-13(15)8-9-20(2)16(14)6-7-19(20)22/h10-11,13-14,16H,3-9H2,1-2H3,(H2,21,23,24)/t13-,14+,16-,20-/m0/s1
InChIKeyKLUBMCIEPHWLGE-IDLUEMFASA-N
XLogP3.09
TPSA95.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.51
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(8R,9S,13S,14S)-2-ethoxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] sulfamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(8R,9S,13S,14S)-2-ethoxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] sulfamate?
The IUPAC name of [(8R,9S,13S,14S)-2-ethoxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] sulfamate (CID 11372800) is [(8R,9S,13S,14S)-2-ethoxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] sulfamate.
What is the SMILES notation for [(8R,9S,13S,14S)-2-ethoxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] sulfamate?
The canonical SMILES for [(8R,9S,13S,14S)-2-ethoxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] sulfamate is CCOc1cc2c(cc1OS(N)(=O)=O)CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12.
What is the InChIKey of [(8R,9S,13S,14S)-2-ethoxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] sulfamate?
The InChIKey is KLUBMCIEPHWLGE-IDLUEMFASA-N. The full InChI is InChI=1S/C20H27NO5S/c1-3-25-17-11-15-12(10-18(17)26-27(21,23)24)4-5-14-13(15)8-9-20(2)16(14)6-7-19(20)22/h10-11,13-14,16H,3-9H2,1-2H3,(H2,21,23,24)/t13-,14+,16-,20-/m0/s1.
What are the key properties of [(8R,9S,13S,14S)-2-ethoxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] sulfamate?
[(8R,9S,13S,14S)-2-ethoxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] sulfamate has a molecular weight of 393.51 g/mol, XLogP of 3.09, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(8R,9S,13S,14S)-2-ethoxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] sulfamate is sourced from PubChem (CID 11372800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).