(4S,4aR,7S,7aR,12bS)-7,9,11-trihydroxy-3-methyl-1,2,4,4a,7,7a-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-13-one;sulfuric acid

C17H19NO9S — CID 90024218

IUPAC(4S,4aR,7S,7aR,12bS)-7,9,11-trihydroxy-3-methyl-1,2,4,4a,7,7a-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-13-one;sulfuric acid
SMILESCN1CC[C@@]23c4c5c(O)cc(O)c4C(=O)[C@@H]1[C@@H]2C=C[C@H](O)[C@@H]3O5.O=S(=O)(O)O
InChIInChI=1S/C17H17NO5.H2O4S/c1-18-5-4-17-7-2-3-8(19)16(17)23-15-10(21)6-9(20)11(12(15)17)14(22)13(7)18;1-5(2,3)4/h2-3,6-8,13,16,19-21H,4-5H2,1H3;(H2,1,2,3,4)/t7-,8-,13-,16-,17-;/m0./s1
InChIKeyDSPWSOWJDQDWDA-RXAURNGISA-N
MW413.40 g/mol
LogP-0.11
Rot. Bonds

About (4S,4aR,7S,7aR,12bS)-7,9,11-trihydroxy-3-methyl-1,2,4,4a,7,7a-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-13-one;sulfuric acid

(4S,4aR,7S,7aR,12bS)-7,9,11-trihydroxy-3-methyl-1,2,4,4a,7,7a-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-13-one;sulfuric acid (PubChem CID 90024218) has the molecular formula C17H19NO9S and a molecular weight of 413.40 g/mol. Its IUPAC name is (4S,4aR,7S,7aR,12bS)-7,9,11-trihydroxy-3-methyl-1,2,4,4a,7,7a-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-13-one;sulfuric acid.

Molecular Properties

Compound Name(4S,4aR,7S,7aR,12bS)-7,9,11-trihydroxy-3-methyl-1,2,4,4a,7,7a-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-13-one;sulfuric acid
PubChem CID90024218
Molecular FormulaC17H19NO9S
Molecular Weight413.40 g/mol
Exact Mass413.08
IUPAC Name(4S,4aR,7S,7aR,12bS)-7,9,11-trihydroxy-3-methyl-1,2,4,4a,7,7a-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-13-one;sulfuric acid
SMILESCN1CC[C@@]23c4c5c(O)cc(O)c4C(=O)[C@@H]1[C@@H]2C=C[C@H](O)[C@@H]3O5.O=S(=O)(O)O
InChIInChI=1S/C17H17NO5.H2O4S/c1-18-5-4-17-7-2-3-8(19)16(17)23-15-10(21)6-9(20)11(12(15)17)14(22)13(7)18;1-5(2,3)4/h2-3,6-8,13,16,19-21H,4-5H2,1H3;(H2,1,2,3,4)/t7-,8-,13-,16-,17-;/m0./s1
InChIKeyDSPWSOWJDQDWDA-RXAURNGISA-N
XLogP-0.11
TPSA164.83 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.40
LogP ≤ 5-0.11
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze (4S,4aR,7S,7aR,12bS)-7,9,11-trihydroxy-3-methyl-1,2,4,4a,7,7a-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-13-one;sulfuric acid with MolForge

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Related Compounds

(4S,4aR,7S,7aR,12bS)-7,9,10,11-tetrahydroxy-3-methyl-1,2,4,4a,7,7a-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-13-one
CID 21158690
(4S,4aR,7S,7aS,12bR)-7,9-dihydroxy-3-methyl-1,2,4,4a,7,7a-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-13-one
CID 124936719
(4R,4aR,7S,7aR,12bS)-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9,11-triol
CID 18647916
(4S,4aR,7S,7aR,12bS)-7,9-dihydroxy-3-methyl-1,2,4,4a,7,7a-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-13-one;4-[(2E,4E)-4-(4-hydroxyphenyl)hexa-2,4-dien-3-yl]phenol
CID 87105522
bis(9-methoxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol);sulfuric acid
CID 78387788
3-[(4R,4aR,7S,7aR,12bS)-7,9-dihydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-11-yl]propane-1-sulfonic acid
CID 170336659
(4R,4aR,7R,7aR,12bS)-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol
CID 5324287
(7S,7aR,12bS)-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol
CID 11161935
(4aR,7S,7aR,12bS)-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol
CID 123662476
(4R,4aR,7S,7aR,12bS)-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol;trihydrate;hydrochloride
CID 5492889
(7-hydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl) hydrogen sulfate
CID 23450082
(4R,4aR,7S,7aR,12bS)-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol;1-azaspiro[4.5]decane;sulfuric acid;hydrochloride
CID 70507709

Frequently Asked Questions

What is the IUPAC name of (4S,4aR,7S,7aR,12bS)-7,9,11-trihydroxy-3-methyl-1,2,4,4a,7,7a-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-13-one;sulfuric acid?
The IUPAC name of (4S,4aR,7S,7aR,12bS)-7,9,11-trihydroxy-3-methyl-1,2,4,4a,7,7a-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-13-one;sulfuric acid (CID 90024218) is (4S,4aR,7S,7aR,12bS)-7,9,11-trihydroxy-3-methyl-1,2,4,4a,7,7a-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-13-one;sulfuric acid.
What is the SMILES notation for (4S,4aR,7S,7aR,12bS)-7,9,11-trihydroxy-3-methyl-1,2,4,4a,7,7a-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-13-one;sulfuric acid?
The canonical SMILES for (4S,4aR,7S,7aR,12bS)-7,9,11-trihydroxy-3-methyl-1,2,4,4a,7,7a-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-13-one;sulfuric acid is CN1CC[C@@]23c4c5c(O)cc(O)c4C(=O)[C@@H]1[C@@H]2C=C[C@H](O)[C@@H]3O5.O=S(=O)(O)O.
What is the InChIKey of (4S,4aR,7S,7aR,12bS)-7,9,11-trihydroxy-3-methyl-1,2,4,4a,7,7a-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-13-one;sulfuric acid?
The InChIKey is DSPWSOWJDQDWDA-RXAURNGISA-N. The full InChI is InChI=1S/C17H17NO5.H2O4S/c1-18-5-4-17-7-2-3-8(19)16(17)23-15-10(21)6-9(20)11(12(15)17)14(22)13(7)18;1-5(2,3)4/h2-3,6-8,13,16,19-21H,4-5H2,1H3;(H2,1,2,3,4)/t7-,8-,13-,16-,17-;/m0./s1.
What are the key properties of (4S,4aR,7S,7aR,12bS)-7,9,11-trihydroxy-3-methyl-1,2,4,4a,7,7a-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-13-one;sulfuric acid?
(4S,4aR,7S,7aR,12bS)-7,9,11-trihydroxy-3-methyl-1,2,4,4a,7,7a-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-13-one;sulfuric acid has a molecular weight of 413.40 g/mol, XLogP of -0.11, 0 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,4aR,7S,7aR,12bS)-7,9,11-trihydroxy-3-methyl-1,2,4,4a,7,7a-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-13-one;sulfuric acid is sourced from PubChem (CID 90024218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).