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

C18H26N2O7S2 — CID 87976467

IUPAC[(8R,9S,13S,14S,16R,17R)-3-hydroxy-13-methyl-16-sulfamoyloxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] sulfamate
SMILESC[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1C[C@@H](OS(N)(=O)=O)[C@@H]2OS(N)(=O)=O
InChIInChI=1S/C18H26N2O7S2/c1-18-7-6-13-12-5-3-11(21)8-10(12)2-4-14(13)15(18)9-16(26-28(19,22)23)17(18)27-29(20,24)25/h3,5,8,13-17,21H,2,4,6-7,9H2,1H3,(H2,19,22,23)(H2,20,24,25)/t13-,14-,15+,16-,17+,18+/m1/s1
InChIKeyKVOGPYAMKQIYSE-ZXXIGWHRSA-N
MW446.55 g/mol
LogP1.04
Rot. Bonds4

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

[(8R,9S,13S,14S,16R,17R)-3-hydroxy-13-methyl-16-sulfamoyloxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] sulfamate (PubChem CID 87976467) has the molecular formula C18H26N2O7S2 and a molecular weight of 446.55 g/mol. Its IUPAC name is [(8R,9S,13S,14S,16R,17R)-3-hydroxy-13-methyl-16-sulfamoyloxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] sulfamate.

Molecular Properties

Compound Name[(8R,9S,13S,14S,16R,17R)-3-hydroxy-13-methyl-16-sulfamoyloxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] sulfamate
PubChem CID87976467
Molecular FormulaC18H26N2O7S2
Molecular Weight446.55 g/mol
Exact Mass446.12
IUPAC Name[(8R,9S,13S,14S,16R,17R)-3-hydroxy-13-methyl-16-sulfamoyloxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] sulfamate
SMILESC[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1C[C@@H](OS(N)(=O)=O)[C@@H]2OS(N)(=O)=O
InChIInChI=1S/C18H26N2O7S2/c1-18-7-6-13-12-5-3-11(21)8-10(12)2-4-14(13)15(18)9-16(26-28(19,22)23)17(18)27-29(20,24)25/h3,5,8,13-17,21H,2,4,6-7,9H2,1H3,(H2,19,22,23)(H2,20,24,25)/t13-,14-,15+,16-,17+,18+/m1/s1
InChIKeyKVOGPYAMKQIYSE-ZXXIGWHRSA-N
XLogP1.04
TPSA159.01 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.55
LogP ≤ 51.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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

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Related Compounds

(3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl) sulfamate
CID 22024169
(8R,9S,13S,14S,16R,17R)-16,17-dimethoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol
CID 91742344
[(8R,9S,13S,14S,17R)-16-fluoro-13-methyl-3-sulfamoyloxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] sulfamate
CID 91589139
(8R,9S,13S,14S,16S,17S)-17-amino-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,16-diol
CID 57225679
(8S,9S,13S,14R,16R,17S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,16,17-triol
CID 7048596
(8R,9S,13S,14S,16R,17R)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,16,17-triol
CID 71311007
(13S,16R,17R)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,16,17-triol
CID 5317223
(8R,9S,13S,14R)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol;sulfuric acid
CID 162333996
[(8R,9S,13S,14S,16R,17R)-3,16-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] 3-sulfamoylbenzoate
CID 11583656
16-chloro-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
CID 54569009
(8R,9S,13S,14S,17S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
CID 66795326
(8R,9S,13S,14R,17S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
CID 54403267

Frequently Asked Questions

What is the IUPAC name of [(8R,9S,13S,14S,16R,17R)-3-hydroxy-13-methyl-16-sulfamoyloxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] sulfamate?
The IUPAC name of [(8R,9S,13S,14S,16R,17R)-3-hydroxy-13-methyl-16-sulfamoyloxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] sulfamate (CID 87976467) is [(8R,9S,13S,14S,16R,17R)-3-hydroxy-13-methyl-16-sulfamoyloxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] sulfamate.
What is the SMILES notation for [(8R,9S,13S,14S,16R,17R)-3-hydroxy-13-methyl-16-sulfamoyloxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] sulfamate?
The canonical SMILES for [(8R,9S,13S,14S,16R,17R)-3-hydroxy-13-methyl-16-sulfamoyloxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] sulfamate is C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1C[C@@H](OS(N)(=O)=O)[C@@H]2OS(N)(=O)=O.
What is the InChIKey of [(8R,9S,13S,14S,16R,17R)-3-hydroxy-13-methyl-16-sulfamoyloxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] sulfamate?
The InChIKey is KVOGPYAMKQIYSE-ZXXIGWHRSA-N. The full InChI is InChI=1S/C18H26N2O7S2/c1-18-7-6-13-12-5-3-11(21)8-10(12)2-4-14(13)15(18)9-16(26-28(19,22)23)17(18)27-29(20,24)25/h3,5,8,13-17,21H,2,4,6-7,9H2,1H3,(H2,19,22,23)(H2,20,24,25)/t13-,14-,15+,16-,17+,18+/m1/s1.
What are the key properties of [(8R,9S,13S,14S,16R,17R)-3-hydroxy-13-methyl-16-sulfamoyloxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] sulfamate?
[(8R,9S,13S,14S,16R,17R)-3-hydroxy-13-methyl-16-sulfamoyloxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] sulfamate has a molecular weight of 446.55 g/mol, XLogP of 1.04, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(8R,9S,13S,14S,16R,17R)-3-hydroxy-13-methyl-16-sulfamoyloxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] sulfamate is sourced from PubChem (CID 87976467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).