(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

C26H28N2O7S2 — CID 87772996

IUPAC(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
SMILESO=S1(=O)c2ccccc2S(=O)(=O)N1[C@@H]1CCC2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
InChIInChI=1S/C26H28N2O7S2/c29-18-8-7-16-13-21-26(30)10-9-17(28-36(31,32)19-3-1-2-4-20(19)37(28,33)34)24-25(26,22(16)23(18)35-24)11-12-27(21)14-15-5-6-15/h1-4,7-8,15,17,21,24,29-30H,5-6,9-14H2/t17-,21-,24+,25+,26?/m1/s1
InChIKeyZUAHTOMGIZWROQ-JGBHNGPSSA-N
MW544.65 g/mol
LogP1.72
Rot. Bonds3

About (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

(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 (PubChem CID 87772996) has the molecular formula C26H28N2O7S2 and a molecular weight of 544.65 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID87772996
Molecular FormulaC26H28N2O7S2
Molecular Weight544.65 g/mol
Exact Mass544.13
IUPAC Name(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
SMILESO=S1(=O)c2ccccc2S(=O)(=O)N1[C@@H]1CCC2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
InChIInChI=1S/C26H28N2O7S2/c29-18-8-7-16-13-21-26(30)10-9-17(28-36(31,32)19-3-1-2-4-20(19)37(28,33)34)24-25(26,22(16)23(18)35-24)11-12-27(21)14-15-5-6-15/h1-4,7-8,15,17,21,24,29-30H,5-6,9-14H2/t17-,21-,24+,25+,26?/m1/s1
InChIKeyZUAHTOMGIZWROQ-JGBHNGPSSA-N
XLogP1.72
TPSA124.45 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.65
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (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 with MolForge

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Related Compounds

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,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
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
3-(cyclopropylmethyl)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,7,9-triol
CID 631219
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
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
(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
(4R,4aS,12bS)-3-(cyclopropylmethyl)-7-(hydroxyamino)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol
CID 57290754
(4aS,7R,7aR,12bS)-7-anilino-3-(cyclopropylmethyl)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol
CID 10047639
(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-7-nitroso-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol
CID 123274048
(4R,4aS,7R,7aR)-3-(cyclopropylmethyl)-7-(methylamino)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol
CID 44609362
(4R,4aS,7R,7aR,12bS)-7-amino-3-(cyclopropylmethyl)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol;dihydrochloride
CID 71515138

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is O=S1(=O)c2ccccc2S(=O)(=O)N1[C@@H]1CCC2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5.
What is the InChIKey of (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?
The InChIKey is ZUAHTOMGIZWROQ-JGBHNGPSSA-N. The full InChI is InChI=1S/C26H28N2O7S2/c29-18-8-7-16-13-21-26(30)10-9-17(28-36(31,32)19-3-1-2-4-20(19)37(28,33)34)24-25(26,22(16)23(18)35-24)11-12-27(21)14-15-5-6-15/h1-4,7-8,15,17,21,24,29-30H,5-6,9-14H2/t17-,21-,24+,25+,26?/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 544.65 g/mol, XLogP of 1.72, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 87772996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).