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

C21H29NO6S — CID 67414045

IUPAC[(8R,9S,13S,14S,17S)-17-hydroxy-2-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] N-acetylsulfamate
SMILESCOc1cc2c(cc1OS(=O)(=O)NC(C)=O)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]12
InChIInChI=1S/C21H29NO6S/c1-12(23)22-29(25,26)28-19-10-13-4-5-15-14(16(13)11-18(19)27-3)8-9-21(2)17(15)6-7-20(21)24/h10-11,14-15,17,20,24H,4-9H2,1-3H3,(H,22,23)/t14-,15+,17-,20-,21-/m0/s1
InChIKeyQDKQSXAIHGFPHJ-PVHGPHFFSA-N
MW423.53 g/mol
LogP2.67
Rot. Bonds4

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

[(8R,9S,13S,14S,17S)-17-hydroxy-2-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] N-acetylsulfamate (PubChem CID 67414045) has the molecular formula C21H29NO6S and a molecular weight of 423.53 g/mol. Its IUPAC name is [(8R,9S,13S,14S,17S)-17-hydroxy-2-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] N-acetylsulfamate.

Molecular Properties

Compound Name[(8R,9S,13S,14S,17S)-17-hydroxy-2-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] N-acetylsulfamate
PubChem CID67414045
Molecular FormulaC21H29NO6S
Molecular Weight423.53 g/mol
Exact Mass423.17
IUPAC Name[(8R,9S,13S,14S,17S)-17-hydroxy-2-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] N-acetylsulfamate
SMILESCOc1cc2c(cc1OS(=O)(=O)NC(C)=O)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]12
InChIInChI=1S/C21H29NO6S/c1-12(23)22-29(25,26)28-19-10-13-4-5-15-14(16(13)11-18(19)27-3)8-9-21(2)17(15)6-7-20(21)24/h10-11,14-15,17,20,24H,4-9H2,1-3H3,(H,22,23)/t14-,15+,17-,20-,21-/m0/s1
InChIKeyQDKQSXAIHGFPHJ-PVHGPHFFSA-N
XLogP2.67
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.53
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Related Compounds

(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
(8R,9S,13S,14S)-2-amino-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol
CID 11415389
[(6aS)-6a-ethyl-3-methoxy-7-oxo-4b,5,6,8,9,10,10a,10b,11,12-decahydrochrysen-2-yl] N-acetylsulfamate
CID 10003862
(8R,9S,13S,14S,17S)-3-butoxy-2-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol
CID 70796062
[(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
CID 169423931
CID 169423931
[(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
[(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
(4R,7S,8S,11S,12R,20R,21S,24S,25S,28R)-7,25-dimethylheptacyclo[15.11.0.03,15.04,12.07,11.020,28.021,25]octacosa-1(17),2,15-triene-8,24-diol
CID 11761880
1-[(8R,9S,13S,14S,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-2-yl]ethanone
CID 11130838
[(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)-17-hydroxy-2-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] N-acetylsulfamate?
The IUPAC name of [(8R,9S,13S,14S,17S)-17-hydroxy-2-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] N-acetylsulfamate (CID 67414045) is [(8R,9S,13S,14S,17S)-17-hydroxy-2-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] N-acetylsulfamate.
What is the SMILES notation for [(8R,9S,13S,14S,17S)-17-hydroxy-2-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] N-acetylsulfamate?
The canonical SMILES for [(8R,9S,13S,14S,17S)-17-hydroxy-2-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] N-acetylsulfamate is COc1cc2c(cc1OS(=O)(=O)NC(C)=O)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]12.
What is the InChIKey of [(8R,9S,13S,14S,17S)-17-hydroxy-2-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] N-acetylsulfamate?
The InChIKey is QDKQSXAIHGFPHJ-PVHGPHFFSA-N. The full InChI is InChI=1S/C21H29NO6S/c1-12(23)22-29(25,26)28-19-10-13-4-5-15-14(16(13)11-18(19)27-3)8-9-21(2)17(15)6-7-20(21)24/h10-11,14-15,17,20,24H,4-9H2,1-3H3,(H,22,23)/t14-,15+,17-,20-,21-/m0/s1.
What are the key properties of [(8R,9S,13S,14S,17S)-17-hydroxy-2-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] N-acetylsulfamate?
[(8R,9S,13S,14S,17S)-17-hydroxy-2-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] N-acetylsulfamate has a molecular weight of 423.53 g/mol, XLogP of 2.67, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(8R,9S,13S,14S,17S)-17-hydroxy-2-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] N-acetylsulfamate is sourced from PubChem (CID 67414045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).