[(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

C20H29NO7S2 — CID 46196910

IUPAC[(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
SMILESCOc1cc2c(cc1OS(N)(=O)=O)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](OS(C)(=O)=O)CC[C@@H]12
InChIInChI=1S/C20H29NO7S2/c1-20-9-8-13-14(16(20)6-7-19(20)28-29(3,22)23)5-4-12-10-18(27-30(21,24)25)17(26-2)11-15(12)13/h10-11,13-14,16,19H,4-9H2,1-3H3,(H2,21,24,25)/t13-,14+,16-,19-,20-/m0/s1
InChIKeyQMKODICWUNWEGC-BKRJIHRRSA-N
MW459.59 g/mol
LogP2.48
Rot. Bonds5

About [(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

[(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 (PubChem CID 46196910) has the molecular formula C20H29NO7S2 and a molecular weight of 459.59 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID46196910
Molecular FormulaC20H29NO7S2
Molecular Weight459.59 g/mol
Exact Mass459.14
IUPAC Name[(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
SMILESCOc1cc2c(cc1OS(N)(=O)=O)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](OS(C)(=O)=O)CC[C@@H]12
InChIInChI=1S/C20H29NO7S2/c1-20-9-8-13-14(16(20)6-7-19(20)28-29(3,22)23)5-4-12-10-18(27-30(21,24)25)17(26-2)11-15(12)13/h10-11,13-14,16,19H,4-9H2,1-3H3,(H2,21,24,25)/t13-,14+,16-,19-,20-/m0/s1
InChIKeyQMKODICWUNWEGC-BKRJIHRRSA-N
XLogP2.48
TPSA121.99 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.59
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze [(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 with MolForge

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Related Compounds

[(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
[(13S,17S)-2-methoxy-13-methyl-3-sulfamoyloxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] carbamate
CID 71167183
[(6aS,7R)-7-fluoro-3-methoxy-6a-methyl-5,6,7,8,9,10,10a,10b,11,12-decahydro-4bH-chrysen-2-yl] sulfamate
CID 10069396
[(8R,9S,13S,14S,17S)-3-hydroxy-2-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] hydrogen sulfate
CID 101243150
[(8S,9S,13R,14S,17S)-13-methyl-3-methylsulfonyloxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] methanesulfonate
CID 98564597
[(13S,17Z)-17-ethylidene-2-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] sulfamate
CID 16754953
[(4bS,6aS,7E,10aS,10bR)-3-methoxy-7-methoxyimino-6a-methyl-4b,5,6,8,9,10,10a,10b,11,12-decahydrochrysen-2-yl] sulfamate
CID 87218555
(3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl) sulfamate
CID 22024169
(8S,9R,13R,14R,17R)-2,3-dimethoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol
CID 133126652
[(4bS,6aS,10aS,10bR)-6a-ethyl-3,7-dimethoxy-5,6,7,8,9,10,10a,10b,11,12-decahydro-4bH-chrysen-2-yl] sulfamate
CID 66968840
[(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

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is COc1cc2c(cc1OS(N)(=O)=O)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](OS(C)(=O)=O)CC[C@@H]12.
What is the InChIKey of [(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?
The InChIKey is QMKODICWUNWEGC-BKRJIHRRSA-N. The full InChI is InChI=1S/C20H29NO7S2/c1-20-9-8-13-14(16(20)6-7-19(20)28-29(3,22)23)5-4-12-10-18(27-30(21,24)25)17(26-2)11-15(12)13/h10-11,13-14,16,19H,4-9H2,1-3H3,(H2,21,24,25)/t13-,14+,16-,19-,20-/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 459.59 g/mol, XLogP of 2.48, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 46196910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).