methyl (3aR,6S,7aS)-5-[(9-butyl-8-chloro-1,12-dihydroxy-4,7-dimethoxy-10-methyl-11-oxo-5,6-dihydronaphtho[2,1-g]isoquinolin-3-yl)oxy]-6-hydroxy-2,2-dimethyl-3a,6,7,7a-tetrahydro-1,3-benzodioxole-4-carboxylate

C35H40ClNO11 — CID 134849265

IUPACmethyl (3aR,6S,7aS)-5-[(9-butyl-8-chloro-1,12-dihydroxy-4,7-dimethoxy-10-methyl-11-oxo-5,6-dihydronaphtho[2,1-g]isoquinolin-3-yl)oxy]-6-hydroxy-2,2-dimethyl-3a,6,7,7a-tetrahydro-1,3-benzodioxole-4-carboxylate
SMILESCCCCc1c(Cl)c2c(OC)c3c(c(O)c2c(=O)n1C)-c1c(O)cc(OC2=C(C(=O)OC)[C@H]4OC(C)(C)O[C@H]4C[C@@H]2O)c(OC)c1CC3
InChIInChI=1S/C35H40ClNO11/c1-8-9-10-17-27(36)24-25(33(41)37(17)4)28(40)23-16(30(24)44-6)12-11-15-22(23)18(38)13-20(29(15)43-5)46-31-19(39)14-21-32(26(31)34(42)45-7)48-35(2,3)47-21/h13,19,21,32,38-40H,8-12,14H2,1-7H3/t19-,21-,32-/m0/s1
InChIKeyPIKFIJDLEDHPOF-KSAKUDRHSA-N
MW686.15 g/mol
LogP4.82
Rot. Bonds8

About methyl (3aR,6S,7aS)-5-[(9-butyl-8-chloro-1,12-dihydroxy-4,7-dimethoxy-10-methyl-11-oxo-5,6-dihydronaphtho[2,1-g]isoquinolin-3-yl)oxy]-6-hydroxy-2,2-dimethyl-3a,6,7,7a-tetrahydro-1,3-benzodioxole-4-carboxylate

methyl (3aR,6S,7aS)-5-[(9-butyl-8-chloro-1,12-dihydroxy-4,7-dimethoxy-10-methyl-11-oxo-5,6-dihydronaphtho[2,1-g]isoquinolin-3-yl)oxy]-6-hydroxy-2,2-dimethyl-3a,6,7,7a-tetrahydro-1,3-benzodioxole-4-carboxylate (PubChem CID 134849265) has the molecular formula C35H40ClNO11 and a molecular weight of 686.15 g/mol. Its IUPAC name is methyl (3aR,6S,7aS)-5-[(9-butyl-8-chloro-1,12-dihydroxy-4,7-dimethoxy-10-methyl-11-oxo-5,6-dihydronaphtho[2,1-g]isoquinolin-3-yl)oxy]-6-hydroxy-2,2-dimethyl-3a,6,7,7a-tetrahydro-1,3-benzodioxole-4-carboxylate.

Molecular Properties

Compound Namemethyl (3aR,6S,7aS)-5-[(9-butyl-8-chloro-1,12-dihydroxy-4,7-dimethoxy-10-methyl-11-oxo-5,6-dihydronaphtho[2,1-g]isoquinolin-3-yl)oxy]-6-hydroxy-2,2-dimethyl-3a,6,7,7a-tetrahydro-1,3-benzodioxole-4-carboxylate
PubChem CID134849265
Molecular FormulaC35H40ClNO11
Molecular Weight686.15 g/mol
Exact Mass685.23
IUPAC Namemethyl (3aR,6S,7aS)-5-[(9-butyl-8-chloro-1,12-dihydroxy-4,7-dimethoxy-10-methyl-11-oxo-5,6-dihydronaphtho[2,1-g]isoquinolin-3-yl)oxy]-6-hydroxy-2,2-dimethyl-3a,6,7,7a-tetrahydro-1,3-benzodioxole-4-carboxylate
SMILESCCCCc1c(Cl)c2c(OC)c3c(c(O)c2c(=O)n1C)-c1c(O)cc(OC2=C(C(=O)OC)[C@H]4OC(C)(C)O[C@H]4C[C@@H]2O)c(OC)c1CC3
InChIInChI=1S/C35H40ClNO11/c1-8-9-10-17-27(36)24-25(33(41)37(17)4)28(40)23-16(30(24)44-6)12-11-15-22(23)18(38)13-20(29(15)43-5)46-31-19(39)14-21-32(26(31)34(42)45-7)48-35(2,3)47-21/h13,19,21,32,38-40H,8-12,14H2,1-7H3/t19-,21-,32-/m0/s1
InChIKeyPIKFIJDLEDHPOF-KSAKUDRHSA-N
XLogP4.82
TPSA155.14 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500686.15
LogP ≤ 54.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Analyze methyl (3aR,6S,7aS)-5-[(9-butyl-8-chloro-1,12-dihydroxy-4,7-dimethoxy-10-methyl-11-oxo-5,6-dihydronaphtho[2,1-g]isoquinolin-3-yl)oxy]-6-hydroxy-2,2-dimethyl-3a,6,7,7a-tetrahydro-1,3-benzodioxole-4-carboxylate with MolForge

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Related Compounds

(19R,21R,22S)-8-chloro-3,19,21,22-tetrahydroxy-10,15,26-trimethoxy-6-methyl-7-propyl-17-oxa-6-azahexacyclo[12.12.0.02,11.04,9.016,25.018,23]hexacosa-1(14),2(11),3,7,9,15,18(23),25-octaene-5,24-dione
CID 132526183
4-chloro-7-[3-(1,3-dioxolan-2-ylmethyl)-1-hydroxy-9-oxoxanthen-2-yl]-8-hydroxy-5-methoxy-2-methyl-3-propylisoquinolin-1-one
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methyl 6-butyl-4-(3,5-dichloro-4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110844099
methyl 6-butyl-4-(4-hydroxy-3,5-dimethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110843299
dimethyl (1S,2S,6R,7R)-4-butyl-7-methyl-5-oxo-10-oxatricyclo[5.2.1.02,6]deca-3,8-diene-8,9-dicarboxylate
CID 101251136
8-hydroxy-5,6-dimethoxy-3-methyl-3,4-dihydroisochromen-1-one
CID 15677559
(4S)-18-hydroxy-15,16-dimethoxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),15,17-triene-2,8,9,10-tetrone
CID 91568889
9-hydroxy-4,5-dimethoxy-13,13-dimethyl-12,14-dioxatetracyclo[8.6.0.02,7.011,15]hexadeca-1,4,7,9-tetraene-3,6-dione
CID 19000588
methyl 2-butyl-6-chloropyridine-4-carboxylate
CID 174747407
methyl 1-butyl-2,2-dimethyl-5-oxopyrrole-3-carboxylate
CID 100961005
3-(4-butylphenoxy)-4,5-dimethoxybenzoic acid
CID 142698612
(7R,10S,17S)-24-ethyl-3,7,10,28-tetrahydroxy-14-methoxy-25-methyl-12,18,20-trioxa-25-azaheptacyclo[15.11.1.02,15.04,13.06,11.021,29.022,27]nonacosa-1(28),2(15),3,6(11),13,21(29),22(27),23-octaene-5,26-dione
CID 163053453

Frequently Asked Questions

What is the IUPAC name of methyl (3aR,6S,7aS)-5-[(9-butyl-8-chloro-1,12-dihydroxy-4,7-dimethoxy-10-methyl-11-oxo-5,6-dihydronaphtho[2,1-g]isoquinolin-3-yl)oxy]-6-hydroxy-2,2-dimethyl-3a,6,7,7a-tetrahydro-1,3-benzodioxole-4-carboxylate?
The IUPAC name of methyl (3aR,6S,7aS)-5-[(9-butyl-8-chloro-1,12-dihydroxy-4,7-dimethoxy-10-methyl-11-oxo-5,6-dihydronaphtho[2,1-g]isoquinolin-3-yl)oxy]-6-hydroxy-2,2-dimethyl-3a,6,7,7a-tetrahydro-1,3-benzodioxole-4-carboxylate (CID 134849265) is methyl (3aR,6S,7aS)-5-[(9-butyl-8-chloro-1,12-dihydroxy-4,7-dimethoxy-10-methyl-11-oxo-5,6-dihydronaphtho[2,1-g]isoquinolin-3-yl)oxy]-6-hydroxy-2,2-dimethyl-3a,6,7,7a-tetrahydro-1,3-benzodioxole-4-carboxylate.
What is the SMILES notation for methyl (3aR,6S,7aS)-5-[(9-butyl-8-chloro-1,12-dihydroxy-4,7-dimethoxy-10-methyl-11-oxo-5,6-dihydronaphtho[2,1-g]isoquinolin-3-yl)oxy]-6-hydroxy-2,2-dimethyl-3a,6,7,7a-tetrahydro-1,3-benzodioxole-4-carboxylate?
The canonical SMILES for methyl (3aR,6S,7aS)-5-[(9-butyl-8-chloro-1,12-dihydroxy-4,7-dimethoxy-10-methyl-11-oxo-5,6-dihydronaphtho[2,1-g]isoquinolin-3-yl)oxy]-6-hydroxy-2,2-dimethyl-3a,6,7,7a-tetrahydro-1,3-benzodioxole-4-carboxylate is CCCCc1c(Cl)c2c(OC)c3c(c(O)c2c(=O)n1C)-c1c(O)cc(OC2=C(C(=O)OC)[C@H]4OC(C)(C)O[C@H]4C[C@@H]2O)c(OC)c1CC3.
What is the InChIKey of methyl (3aR,6S,7aS)-5-[(9-butyl-8-chloro-1,12-dihydroxy-4,7-dimethoxy-10-methyl-11-oxo-5,6-dihydronaphtho[2,1-g]isoquinolin-3-yl)oxy]-6-hydroxy-2,2-dimethyl-3a,6,7,7a-tetrahydro-1,3-benzodioxole-4-carboxylate?
The InChIKey is PIKFIJDLEDHPOF-KSAKUDRHSA-N. The full InChI is InChI=1S/C35H40ClNO11/c1-8-9-10-17-27(36)24-25(33(41)37(17)4)28(40)23-16(30(24)44-6)12-11-15-22(23)18(38)13-20(29(15)43-5)46-31-19(39)14-21-32(26(31)34(42)45-7)48-35(2,3)47-21/h13,19,21,32,38-40H,8-12,14H2,1-7H3/t19-,21-,32-/m0/s1.
What are the key properties of methyl (3aR,6S,7aS)-5-[(9-butyl-8-chloro-1,12-dihydroxy-4,7-dimethoxy-10-methyl-11-oxo-5,6-dihydronaphtho[2,1-g]isoquinolin-3-yl)oxy]-6-hydroxy-2,2-dimethyl-3a,6,7,7a-tetrahydro-1,3-benzodioxole-4-carboxylate?
methyl (3aR,6S,7aS)-5-[(9-butyl-8-chloro-1,12-dihydroxy-4,7-dimethoxy-10-methyl-11-oxo-5,6-dihydronaphtho[2,1-g]isoquinolin-3-yl)oxy]-6-hydroxy-2,2-dimethyl-3a,6,7,7a-tetrahydro-1,3-benzodioxole-4-carboxylate has a molecular weight of 686.15 g/mol, XLogP of 4.82, 8 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3aR,6S,7aS)-5-[(9-butyl-8-chloro-1,12-dihydroxy-4,7-dimethoxy-10-methyl-11-oxo-5,6-dihydronaphtho[2,1-g]isoquinolin-3-yl)oxy]-6-hydroxy-2,2-dimethyl-3a,6,7,7a-tetrahydro-1,3-benzodioxole-4-carboxylate is sourced from PubChem (CID 134849265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).