[(12aS)-12a-methyl-2-oxo-4,4a,4b,5,6,10b,11,12-octahydro-3H-naphtho[2,1-f]chromen-8-yl] sulfamate;(12aS)-8-hydroxy-12a-methyl-4,4a,4b,5,6,10b,11,12-octahydro-3H-naphtho[2,1-f]chromen-2-one

C36H45NO8S — CID 157368817

IUPAC[(12aS)-12a-methyl-2-oxo-4,4a,4b,5,6,10b,11,12-octahydro-3H-naphtho[2,1-f]chromen-8-yl] sulfamate;(12aS)-8-hydroxy-12a-methyl-4,4a,4b,5,6,10b,11,12-octahydro-3H-naphtho[2,1-f]chromen-2-one
SMILESC[C@]12CCC3c4ccc(O)cc4CCC3C1CCC(=O)O2.C[C@]12CCC3c4ccc(OS(N)(=O)=O)cc4CCC3C1CCC(=O)O2
InChIInChI=1S/C18H23NO5S.C18H22O3/c1-18-9-8-14-13-5-3-12(24-25(19,21)22)10-11(13)2-4-15(14)16(18)6-7-17(20)23-18;1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(20)21-18/h3,5,10,14-16H,2,4,6-9H2,1H3,(H2,19,21,22);3,5,10,14-16,19H,2,4,6-9H2,1H3/t2*14?,15?,16?,18-/m00/s1
InChIKeyBJMWCYGBJXOKNV-NQBUJABCSA-N
MW651.82 g/mol
LogP5.96
Rot. Bonds2

About [(12aS)-12a-methyl-2-oxo-4,4a,4b,5,6,10b,11,12-octahydro-3H-naphtho[2,1-f]chromen-8-yl] sulfamate;(12aS)-8-hydroxy-12a-methyl-4,4a,4b,5,6,10b,11,12-octahydro-3H-naphtho[2,1-f]chromen-2-one

[(12aS)-12a-methyl-2-oxo-4,4a,4b,5,6,10b,11,12-octahydro-3H-naphtho[2,1-f]chromen-8-yl] sulfamate;(12aS)-8-hydroxy-12a-methyl-4,4a,4b,5,6,10b,11,12-octahydro-3H-naphtho[2,1-f]chromen-2-one (PubChem CID 157368817) has the molecular formula C36H45NO8S and a molecular weight of 651.82 g/mol. Its IUPAC name is [(12aS)-12a-methyl-2-oxo-4,4a,4b,5,6,10b,11,12-octahydro-3H-naphtho[2,1-f]chromen-8-yl] sulfamate;(12aS)-8-hydroxy-12a-methyl-4,4a,4b,5,6,10b,11,12-octahydro-3H-naphtho[2,1-f]chromen-2-one.

Molecular Properties

Compound Name[(12aS)-12a-methyl-2-oxo-4,4a,4b,5,6,10b,11,12-octahydro-3H-naphtho[2,1-f]chromen-8-yl] sulfamate;(12aS)-8-hydroxy-12a-methyl-4,4a,4b,5,6,10b,11,12-octahydro-3H-naphtho[2,1-f]chromen-2-one
PubChem CID157368817
Molecular FormulaC36H45NO8S
Molecular Weight651.82 g/mol
Exact Mass651.29
IUPAC Name[(12aS)-12a-methyl-2-oxo-4,4a,4b,5,6,10b,11,12-octahydro-3H-naphtho[2,1-f]chromen-8-yl] sulfamate;(12aS)-8-hydroxy-12a-methyl-4,4a,4b,5,6,10b,11,12-octahydro-3H-naphtho[2,1-f]chromen-2-one
SMILESC[C@]12CCC3c4ccc(O)cc4CCC3C1CCC(=O)O2.C[C@]12CCC3c4ccc(OS(N)(=O)=O)cc4CCC3C1CCC(=O)O2
InChIInChI=1S/C18H23NO5S.C18H22O3/c1-18-9-8-14-13-5-3-12(24-25(19,21)22)10-11(13)2-4-15(14)16(18)6-7-17(20)23-18;1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(20)21-18/h3,5,10,14-16H,2,4,6-9H2,1H3,(H2,19,21,22);3,5,10,14-16,19H,2,4,6-9H2,1H3/t2*14?,15?,16?,18-/m00/s1
InChIKeyBJMWCYGBJXOKNV-NQBUJABCSA-N
XLogP5.96
TPSA142.22 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500651.82
LogP ≤ 55.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze [(12aS)-12a-methyl-2-oxo-4,4a,4b,5,6,10b,11,12-octahydro-3H-naphtho[2,1-f]chromen-8-yl] sulfamate;(12aS)-8-hydroxy-12a-methyl-4,4a,4b,5,6,10b,11,12-octahydro-3H-naphtho[2,1-f]chromen-2-one with MolForge

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Related Compounds

(12aS)-12a-methyl-4,4a,4b,5,6,10b,11,12-octahydro-3H-naphtho[2,1-f]chromen-2-one
CID 58655476
(8R,9S,13S,14S)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one;[(8R,9S,13S,14S)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate;piperazine
CID 21158686
[(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
(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,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,17S)-3-hydroxy-13-methylspiro[7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17,5'-oxolane]-2'-one
CID 11209591
ethane;(14S)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 145187135
disodium;(8S,9R,13S)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one;(13S)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one;sulfate
CID 67173309
(8R,9R,13S,14S,17Z)-17-hydrazinylidene-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ol
CID 11893684
sodium;hydride;(8S,9R,13S)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 173174187
(8S,9S,13S,14S,17Z)-17-hydrazinylidene-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ol
CID 11893682
(8R,9S,13S,14S)-16,16-dideuterio-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-one
CID 22967916

Frequently Asked Questions

What is the IUPAC name of [(12aS)-12a-methyl-2-oxo-4,4a,4b,5,6,10b,11,12-octahydro-3H-naphtho[2,1-f]chromen-8-yl] sulfamate;(12aS)-8-hydroxy-12a-methyl-4,4a,4b,5,6,10b,11,12-octahydro-3H-naphtho[2,1-f]chromen-2-one?
The IUPAC name of [(12aS)-12a-methyl-2-oxo-4,4a,4b,5,6,10b,11,12-octahydro-3H-naphtho[2,1-f]chromen-8-yl] sulfamate;(12aS)-8-hydroxy-12a-methyl-4,4a,4b,5,6,10b,11,12-octahydro-3H-naphtho[2,1-f]chromen-2-one (CID 157368817) is [(12aS)-12a-methyl-2-oxo-4,4a,4b,5,6,10b,11,12-octahydro-3H-naphtho[2,1-f]chromen-8-yl] sulfamate;(12aS)-8-hydroxy-12a-methyl-4,4a,4b,5,6,10b,11,12-octahydro-3H-naphtho[2,1-f]chromen-2-one.
What is the SMILES notation for [(12aS)-12a-methyl-2-oxo-4,4a,4b,5,6,10b,11,12-octahydro-3H-naphtho[2,1-f]chromen-8-yl] sulfamate;(12aS)-8-hydroxy-12a-methyl-4,4a,4b,5,6,10b,11,12-octahydro-3H-naphtho[2,1-f]chromen-2-one?
The canonical SMILES for [(12aS)-12a-methyl-2-oxo-4,4a,4b,5,6,10b,11,12-octahydro-3H-naphtho[2,1-f]chromen-8-yl] sulfamate;(12aS)-8-hydroxy-12a-methyl-4,4a,4b,5,6,10b,11,12-octahydro-3H-naphtho[2,1-f]chromen-2-one is C[C@]12CCC3c4ccc(O)cc4CCC3C1CCC(=O)O2.C[C@]12CCC3c4ccc(OS(N)(=O)=O)cc4CCC3C1CCC(=O)O2.
What is the InChIKey of [(12aS)-12a-methyl-2-oxo-4,4a,4b,5,6,10b,11,12-octahydro-3H-naphtho[2,1-f]chromen-8-yl] sulfamate;(12aS)-8-hydroxy-12a-methyl-4,4a,4b,5,6,10b,11,12-octahydro-3H-naphtho[2,1-f]chromen-2-one?
The InChIKey is BJMWCYGBJXOKNV-NQBUJABCSA-N. The full InChI is InChI=1S/C18H23NO5S.C18H22O3/c1-18-9-8-14-13-5-3-12(24-25(19,21)22)10-11(13)2-4-15(14)16(18)6-7-17(20)23-18;1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(20)21-18/h3,5,10,14-16H,2,4,6-9H2,1H3,(H2,19,21,22);3,5,10,14-16,19H,2,4,6-9H2,1H3/t2*14?,15?,16?,18-/m00/s1.
What are the key properties of [(12aS)-12a-methyl-2-oxo-4,4a,4b,5,6,10b,11,12-octahydro-3H-naphtho[2,1-f]chromen-8-yl] sulfamate;(12aS)-8-hydroxy-12a-methyl-4,4a,4b,5,6,10b,11,12-octahydro-3H-naphtho[2,1-f]chromen-2-one?
[(12aS)-12a-methyl-2-oxo-4,4a,4b,5,6,10b,11,12-octahydro-3H-naphtho[2,1-f]chromen-8-yl] sulfamate;(12aS)-8-hydroxy-12a-methyl-4,4a,4b,5,6,10b,11,12-octahydro-3H-naphtho[2,1-f]chromen-2-one has a molecular weight of 651.82 g/mol, XLogP of 5.96, 2 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(12aS)-12a-methyl-2-oxo-4,4a,4b,5,6,10b,11,12-octahydro-3H-naphtho[2,1-f]chromen-8-yl] sulfamate;(12aS)-8-hydroxy-12a-methyl-4,4a,4b,5,6,10b,11,12-octahydro-3H-naphtho[2,1-f]chromen-2-one is sourced from PubChem (CID 157368817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).