3-[(4R,7R,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-2-sulfanylidene-1H-quinazolin-4-one;2,3-dihydroxybutanedioic acid

C32H35N3O10S — CID 87772160

IUPAC3-[(4R,7R,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-2-sulfanylidene-1H-quinazolin-4-one;2,3-dihydroxybutanedioic acid
SMILESO=C(O)C(O)C(O)C(=O)O.O=c1c2ccccc2[nH]c(=S)n1[C@@H]1CCC2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
InChIInChI=1S/C28H29N3O4S.C4H6O6/c32-20-8-7-16-13-21-28(34)10-9-19(31-25(33)17-3-1-2-4-18(17)29-26(31)36)24-27(28,22(16)23(20)35-24)11-12-30(21)14-15-5-6-15;5-1(3(7)8)2(6)4(9)10/h1-4,7-8,15,19,21,24,32,34H,5-6,9-14H2,(H,29,36);1-2,5-6H,(H,7,8)(H,9,10)/t19-,21-,24+,27+,28?;/m1./s1
InChIKeyGVUKVZFQANKROB-CZRMUXQSSA-N
MW653.71 g/mol
LogP1.45
Rot. Bonds6

About 3-[(4R,7R,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-2-sulfanylidene-1H-quinazolin-4-one;2,3-dihydroxybutanedioic acid

3-[(4R,7R,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-2-sulfanylidene-1H-quinazolin-4-one;2,3-dihydroxybutanedioic acid (PubChem CID 87772160) has the molecular formula C32H35N3O10S and a molecular weight of 653.71 g/mol. Its IUPAC name is 3-[(4R,7R,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-2-sulfanylidene-1H-quinazolin-4-one;2,3-dihydroxybutanedioic acid.

Molecular Properties

Compound Name3-[(4R,7R,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-2-sulfanylidene-1H-quinazolin-4-one;2,3-dihydroxybutanedioic acid
PubChem CID87772160
Molecular FormulaC32H35N3O10S
Molecular Weight653.71 g/mol
Exact Mass653.20
IUPAC Name3-[(4R,7R,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-2-sulfanylidene-1H-quinazolin-4-one;2,3-dihydroxybutanedioic acid
SMILESO=C(O)C(O)C(O)C(=O)O.O=c1c2ccccc2[nH]c(=S)n1[C@@H]1CCC2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
InChIInChI=1S/C28H29N3O4S.C4H6O6/c32-20-8-7-16-13-21-28(34)10-9-19(31-25(33)17-3-1-2-4-18(17)29-26(31)36)24-27(28,22(16)23(20)35-24)11-12-30(21)14-15-5-6-15;5-1(3(7)8)2(6)4(9)10/h1-4,7-8,15,19,21,24,32,34H,5-6,9-14H2,(H,29,36);1-2,5-6H,(H,7,8)(H,9,10)/t19-,21-,24+,27+,28?;/m1./s1
InChIKeyGVUKVZFQANKROB-CZRMUXQSSA-N
XLogP1.45
TPSA205.78 Ų
H-Bond Donors7
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500653.71
LogP ≤ 51.45
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 3-[(4R,7R,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-2-sulfanylidene-1H-quinazolin-4-one;2,3-dihydroxybutanedioic acid with MolForge

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Related Compounds

1-[(4R,4aS,7R,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-3,4-diphenylpyrrole-2,5-dione;2,3-dihydroxybutanedioic acid
CID 69300173
1-[(4R,4aS,7R,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]pyrrole-2,5-dione;2,3-dihydroxybutanedioic acid
CID 66990995
1-[(4R,4aS,7R,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-3-benzylpyrrolidin-2-one;2,3-dihydroxybutanedioic acid
CID 69299999
1-[(4R,7R,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-3,4-diphenylpyrrole-2,5-dione
CID 69300180
(4R,7R,7aR,12bS)-3-(cyclopropylmethyl)-7-(1,1,3,3-tetraoxo-1λ6,3λ6,2-benzodithiazol-2-yl)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol
CID 87772996
1-[(4R,4aS,7S,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-3-[(4-methylphenyl)methyl]pyrrolidin-2-one;2,3-dihydroxybutanedioic acid
CID 69300158
N-[(4R,4aS,7S,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-2-(1H-indol-3-yl)acetamide
CID 138619298
2-[(4S,4aS,7R,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-1,1-dioxo-1,2-benzothiazol-3-one
CID 11627595
1-[(4R,4aS,7R,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]pyrrole-2,5-dione;methane
CID 159724458
(4R,4aS,7aS,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-7-carboxylic acid
CID 11675121
1-[(4R,4aS,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]pyrrolidin-2-one
CID 69299930
2-[(4R,4aS,7S,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-4,5,6,7-tetrahydroisoindole-1,3-dione
CID 87772141

Frequently Asked Questions

What is the IUPAC name of 3-[(4R,7R,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-2-sulfanylidene-1H-quinazolin-4-one;2,3-dihydroxybutanedioic acid?
The IUPAC name of 3-[(4R,7R,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-2-sulfanylidene-1H-quinazolin-4-one;2,3-dihydroxybutanedioic acid (CID 87772160) is 3-[(4R,7R,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-2-sulfanylidene-1H-quinazolin-4-one;2,3-dihydroxybutanedioic acid.
What is the SMILES notation for 3-[(4R,7R,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-2-sulfanylidene-1H-quinazolin-4-one;2,3-dihydroxybutanedioic acid?
The canonical SMILES for 3-[(4R,7R,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-2-sulfanylidene-1H-quinazolin-4-one;2,3-dihydroxybutanedioic acid is O=C(O)C(O)C(O)C(=O)O.O=c1c2ccccc2[nH]c(=S)n1[C@@H]1CCC2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5.
What is the InChIKey of 3-[(4R,7R,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-2-sulfanylidene-1H-quinazolin-4-one;2,3-dihydroxybutanedioic acid?
The InChIKey is GVUKVZFQANKROB-CZRMUXQSSA-N. The full InChI is InChI=1S/C28H29N3O4S.C4H6O6/c32-20-8-7-16-13-21-28(34)10-9-19(31-25(33)17-3-1-2-4-18(17)29-26(31)36)24-27(28,22(16)23(20)35-24)11-12-30(21)14-15-5-6-15;5-1(3(7)8)2(6)4(9)10/h1-4,7-8,15,19,21,24,32,34H,5-6,9-14H2,(H,29,36);1-2,5-6H,(H,7,8)(H,9,10)/t19-,21-,24+,27+,28?;/m1./s1.
What are the key properties of 3-[(4R,7R,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-2-sulfanylidene-1H-quinazolin-4-one;2,3-dihydroxybutanedioic acid?
3-[(4R,7R,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-2-sulfanylidene-1H-quinazolin-4-one;2,3-dihydroxybutanedioic acid has a molecular weight of 653.71 g/mol, XLogP of 1.45, 6 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4R,7R,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-2-sulfanylidene-1H-quinazolin-4-one;2,3-dihydroxybutanedioic acid is sourced from PubChem (CID 87772160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).