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

C20H29NO5S — CID 91406242

IUPAC[(13S)-2-(2-hydroxyethoxy)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] sulfamate
SMILESC[C@@]12CCCC1C1CCc3cc(OS(N)(=O)=O)c(OCCO)cc3C1CC2
InChIInChI=1S/C20H29NO5S/c1-20-7-2-3-17(20)15-5-4-13-11-19(26-27(21,23)24)18(25-10-9-22)12-16(13)14(15)6-8-20/h11-12,14-15,17,22H,2-10H2,1H3,(H2,21,23,24)/t14?,15?,17?,20-/m0/s1
InChIKeyAYUMYNJMTPOFOB-ZXGDDTLZSA-N
MW395.52 g/mol
LogP2.89
Rot. Bonds5

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

[(13S)-2-(2-hydroxyethoxy)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] sulfamate (PubChem CID 91406242) has the molecular formula C20H29NO5S and a molecular weight of 395.52 g/mol. Its IUPAC name is [(13S)-2-(2-hydroxyethoxy)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] sulfamate.

Molecular Properties

Compound Name[(13S)-2-(2-hydroxyethoxy)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] sulfamate
PubChem CID91406242
Molecular FormulaC20H29NO5S
Molecular Weight395.52 g/mol
Exact Mass395.18
IUPAC Name[(13S)-2-(2-hydroxyethoxy)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] sulfamate
SMILESC[C@@]12CCCC1C1CCc3cc(OS(N)(=O)=O)c(OCCO)cc3C1CC2
InChIInChI=1S/C20H29NO5S/c1-20-7-2-3-17(20)15-5-4-13-11-19(26-27(21,23)24)18(25-10-9-22)12-16(13)14(15)6-8-20/h11-12,14-15,17,22H,2-10H2,1H3,(H2,21,23,24)/t14?,15?,17?,20-/m0/s1
InChIKeyAYUMYNJMTPOFOB-ZXGDDTLZSA-N
XLogP2.89
TPSA98.85 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.52
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(13S)-2-(2-hydroxyethoxy)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] sulfamate?
The IUPAC name of [(13S)-2-(2-hydroxyethoxy)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] sulfamate (CID 91406242) is [(13S)-2-(2-hydroxyethoxy)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] sulfamate.
What is the SMILES notation for [(13S)-2-(2-hydroxyethoxy)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] sulfamate?
The canonical SMILES for [(13S)-2-(2-hydroxyethoxy)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] sulfamate is C[C@@]12CCCC1C1CCc3cc(OS(N)(=O)=O)c(OCCO)cc3C1CC2.
What is the InChIKey of [(13S)-2-(2-hydroxyethoxy)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] sulfamate?
The InChIKey is AYUMYNJMTPOFOB-ZXGDDTLZSA-N. The full InChI is InChI=1S/C20H29NO5S/c1-20-7-2-3-17(20)15-5-4-13-11-19(26-27(21,23)24)18(25-10-9-22)12-16(13)14(15)6-8-20/h11-12,14-15,17,22H,2-10H2,1H3,(H2,21,23,24)/t14?,15?,17?,20-/m0/s1.
What are the key properties of [(13S)-2-(2-hydroxyethoxy)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] sulfamate?
[(13S)-2-(2-hydroxyethoxy)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] sulfamate has a molecular weight of 395.52 g/mol, XLogP of 2.89, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(13S)-2-(2-hydroxyethoxy)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] sulfamate is sourced from PubChem (CID 91406242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).