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

C22H31NO5S — CID 53361062

IUPAC[(8S,9S,13R,14S,17R)-2-methoxy-13-methyl-17-(2-oxopropyl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] sulfamate
SMILESCOc1cc2c(cc1OS(N)(=O)=O)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](CC(C)=O)CC[C@@H]12
InChIInChI=1S/C22H31NO5S/c1-13(24)10-15-5-7-19-17-6-4-14-11-21(28-29(23,25)26)20(27-3)12-18(14)16(17)8-9-22(15,19)2/h11-12,15-17,19H,4-10H2,1-3H3,(H2,23,25,26)/t15-,16+,17-,19+,22-/m1/s1
InChIKeyPCRSJJPGEUKZHF-QGAUHXJISA-N
MW421.56 g/mol
LogP3.73
Rot. Bonds5

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

[(8S,9S,13R,14S,17R)-2-methoxy-13-methyl-17-(2-oxopropyl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] sulfamate (PubChem CID 53361062) has the molecular formula C22H31NO5S and a molecular weight of 421.56 g/mol. Its IUPAC name is [(8S,9S,13R,14S,17R)-2-methoxy-13-methyl-17-(2-oxopropyl)-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-methoxy-13-methyl-17-(2-oxopropyl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] sulfamate
PubChem CID53361062
Molecular FormulaC22H31NO5S
Molecular Weight421.56 g/mol
Exact Mass421.19
IUPAC Name[(8S,9S,13R,14S,17R)-2-methoxy-13-methyl-17-(2-oxopropyl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] sulfamate
SMILESCOc1cc2c(cc1OS(N)(=O)=O)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](CC(C)=O)CC[C@@H]12
InChIInChI=1S/C22H31NO5S/c1-13(24)10-15-5-7-19-17-6-4-14-11-21(28-29(23,25)26)20(27-3)12-18(14)16(17)8-9-22(15,19)2/h11-12,15-17,19H,4-10H2,1-3H3,(H2,23,25,26)/t15-,16+,17-,19+,22-/m1/s1
InChIKeyPCRSJJPGEUKZHF-QGAUHXJISA-N
XLogP3.73
TPSA95.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.56
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of [(8S,9S,13R,14S,17R)-2-methoxy-13-methyl-17-(2-oxopropyl)-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-methoxy-13-methyl-17-(2-oxopropyl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] sulfamate (CID 53361062) is [(8S,9S,13R,14S,17R)-2-methoxy-13-methyl-17-(2-oxopropyl)-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-methoxy-13-methyl-17-(2-oxopropyl)-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-methoxy-13-methyl-17-(2-oxopropyl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] sulfamate is COc1cc2c(cc1OS(N)(=O)=O)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](CC(C)=O)CC[C@@H]12.
What is the InChIKey of [(8S,9S,13R,14S,17R)-2-methoxy-13-methyl-17-(2-oxopropyl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] sulfamate?
The InChIKey is PCRSJJPGEUKZHF-QGAUHXJISA-N. The full InChI is InChI=1S/C22H31NO5S/c1-13(24)10-15-5-7-19-17-6-4-14-11-21(28-29(23,25)26)20(27-3)12-18(14)16(17)8-9-22(15,19)2/h11-12,15-17,19H,4-10H2,1-3H3,(H2,23,25,26)/t15-,16+,17-,19+,22-/m1/s1.
What are the key properties of [(8S,9S,13R,14S,17R)-2-methoxy-13-methyl-17-(2-oxopropyl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] sulfamate?
[(8S,9S,13R,14S,17R)-2-methoxy-13-methyl-17-(2-oxopropyl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] sulfamate has a molecular weight of 421.56 g/mol, XLogP of 3.73, 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-methoxy-13-methyl-17-(2-oxopropyl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] sulfamate is sourced from PubChem (CID 53361062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).