[(1R,2S,4S,7S,10S)-7-methyl-6-oxo-14-pentacyclo[8.8.0.02,4.02,7.011,16]octadeca-11(16),12,14-trienyl] N-methylsulfamate

C20H25NO4S — CID 70305262

IUPAC[(1R,2S,4S,7S,10S)-7-methyl-6-oxo-14-pentacyclo[8.8.0.02,4.02,7.011,16]octadeca-11(16),12,14-trienyl] N-methylsulfamate
SMILESCNS(=O)(=O)Oc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)C[C@@H]3C[C@]312
InChIInChI=1S/C20H25NO4S/c1-19-8-7-16-15-5-4-14(25-26(23,24)21-2)9-12(15)3-6-17(16)20(19)11-13(20)10-18(19)22/h4-5,9,13,16-17,21H,3,6-8,10-11H2,1-2H3/t13-,16-,17-,19-,20+/m1/s1
InChIKeyGTZSJBUITGYSCH-NESDPSEASA-N
MW375.49 g/mol
LogP2.95
Rot. Bonds3

About [(1R,2S,4S,7S,10S)-7-methyl-6-oxo-14-pentacyclo[8.8.0.02,4.02,7.011,16]octadeca-11(16),12,14-trienyl] N-methylsulfamate

[(1R,2S,4S,7S,10S)-7-methyl-6-oxo-14-pentacyclo[8.8.0.02,4.02,7.011,16]octadeca-11(16),12,14-trienyl] N-methylsulfamate (PubChem CID 70305262) has the molecular formula C20H25NO4S and a molecular weight of 375.49 g/mol. Its IUPAC name is [(1R,2S,4S,7S,10S)-7-methyl-6-oxo-14-pentacyclo[8.8.0.02,4.02,7.011,16]octadeca-11(16),12,14-trienyl] N-methylsulfamate.

Molecular Properties

Compound Name[(1R,2S,4S,7S,10S)-7-methyl-6-oxo-14-pentacyclo[8.8.0.02,4.02,7.011,16]octadeca-11(16),12,14-trienyl] N-methylsulfamate
PubChem CID70305262
Molecular FormulaC20H25NO4S
Molecular Weight375.49 g/mol
Exact Mass375.15
IUPAC Name[(1R,2S,4S,7S,10S)-7-methyl-6-oxo-14-pentacyclo[8.8.0.02,4.02,7.011,16]octadeca-11(16),12,14-trienyl] N-methylsulfamate
SMILESCNS(=O)(=O)Oc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)C[C@@H]3C[C@]312
InChIInChI=1S/C20H25NO4S/c1-19-8-7-16-15-5-4-14(25-26(23,24)21-2)9-12(15)3-6-17(16)20(19)11-13(20)10-18(19)22/h4-5,9,13,16-17,21H,3,6-8,10-11H2,1-2H3/t13-,16-,17-,19-,20+/m1/s1
InChIKeyGTZSJBUITGYSCH-NESDPSEASA-N
XLogP2.95
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.49
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(1R,2S,4S,7S,10S)-7-methyl-6-oxo-14-pentacyclo[8.8.0.02,4.02,7.011,16]octadeca-11(16),12,14-trienyl] N-methylsulfamate with MolForge

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Related Compounds

(1'R,2'R,6'S,9'S,12'S)-16'-methoxy-9'-methylspiro[1,3-dithiolane-2,4'-pentacyclo[10.8.0.02,6.02,9.013,18]icosa-13(18),14,16-triene]-8'-one
CID 10573854
(1R,2R,7R,10S,13S)-17-methoxy-10-methylpentacyclo[11.8.0.02,7.02,10.014,19]henicosa-4,14(19),15,17-tetraen-9-one
CID 10806806
(1R,2S,5S,6R,9S,12S)-5-hydroxy-16-methoxy-5,9-dimethylpentacyclo[10.8.0.02,6.02,9.013,18]icosa-13(18),14,16-trien-8-one
CID 10594293
(7S)-13-chloro-14-hydroxy-7-methylpentacyclo[8.8.0.02,4.02,7.011,16]octadeca-11,13,15-trien-6-one
CID 11609389
(1R,2S,4S,7S,10S)-13-chloro-14-hydroxy-7-methylpentacyclo[8.8.0.02,4.02,7.011,16]octadeca-11,13,15-trien-6-one
CID 11580518
[(8R,9S,13S,14R)-13-methyl-15-methylidene-17-oxo-7,8,9,11,12,14-hexahydro-6H-cyclopenta[a]phenanthren-3-yl] N-methylsulfamate
CID 70002572
[(1R,2R,4R,6S,7S,10S)-14-methoxy-7-methyl-6-pentacyclo[8.8.0.02,4.02,7.011,16]octadeca-11(16),12,14-trienyl]-phenylcarbamic acid
CID 67638333
[(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
[(8R,9S,13S,14S)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] propyl sulfate
CID 22295519
[(12aS)-12a-methyl-1,3-dioxo-2-propyl-4,4a,4b,5,6,10b,11,12-octahydronaphtho[2,1-f]isoquinolin-8-yl] N-aminosulfamate
CID 71195738
[(13S)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] 2,2,2-trichloroethyl sulfate
CID 134877905
(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

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,4S,7S,10S)-7-methyl-6-oxo-14-pentacyclo[8.8.0.02,4.02,7.011,16]octadeca-11(16),12,14-trienyl] N-methylsulfamate?
The IUPAC name of [(1R,2S,4S,7S,10S)-7-methyl-6-oxo-14-pentacyclo[8.8.0.02,4.02,7.011,16]octadeca-11(16),12,14-trienyl] N-methylsulfamate (CID 70305262) is [(1R,2S,4S,7S,10S)-7-methyl-6-oxo-14-pentacyclo[8.8.0.02,4.02,7.011,16]octadeca-11(16),12,14-trienyl] N-methylsulfamate.
What is the SMILES notation for [(1R,2S,4S,7S,10S)-7-methyl-6-oxo-14-pentacyclo[8.8.0.02,4.02,7.011,16]octadeca-11(16),12,14-trienyl] N-methylsulfamate?
The canonical SMILES for [(1R,2S,4S,7S,10S)-7-methyl-6-oxo-14-pentacyclo[8.8.0.02,4.02,7.011,16]octadeca-11(16),12,14-trienyl] N-methylsulfamate is CNS(=O)(=O)Oc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)C[C@@H]3C[C@]312.
What is the InChIKey of [(1R,2S,4S,7S,10S)-7-methyl-6-oxo-14-pentacyclo[8.8.0.02,4.02,7.011,16]octadeca-11(16),12,14-trienyl] N-methylsulfamate?
The InChIKey is GTZSJBUITGYSCH-NESDPSEASA-N. The full InChI is InChI=1S/C20H25NO4S/c1-19-8-7-16-15-5-4-14(25-26(23,24)21-2)9-12(15)3-6-17(16)20(19)11-13(20)10-18(19)22/h4-5,9,13,16-17,21H,3,6-8,10-11H2,1-2H3/t13-,16-,17-,19-,20+/m1/s1.
What are the key properties of [(1R,2S,4S,7S,10S)-7-methyl-6-oxo-14-pentacyclo[8.8.0.02,4.02,7.011,16]octadeca-11(16),12,14-trienyl] N-methylsulfamate?
[(1R,2S,4S,7S,10S)-7-methyl-6-oxo-14-pentacyclo[8.8.0.02,4.02,7.011,16]octadeca-11(16),12,14-trienyl] N-methylsulfamate has a molecular weight of 375.49 g/mol, XLogP of 2.95, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,4S,7S,10S)-7-methyl-6-oxo-14-pentacyclo[8.8.0.02,4.02,7.011,16]octadeca-11(16),12,14-trienyl] N-methylsulfamate is sourced from PubChem (CID 70305262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).