methyl (3S)-4-[8-[(3S)-9,10-dihydroxy-7-methoxy-3-(2-methoxy-2-oxoethyl)-1-oxo-3,4-dihydrobenzo[g]isochromen-6-yl]-5-hydroxy-7-methoxy-3,4-dioxonaphthalen-2-yl]-3-hydroxybutanoate

C33H30O14 — CID 162816336

IUPACmethyl (3S)-4-[8-[(3S)-9,10-dihydroxy-7-methoxy-3-(2-methoxy-2-oxoethyl)-1-oxo-3,4-dihydrobenzo[g]isochromen-6-yl]-5-hydroxy-7-methoxy-3,4-dioxonaphthalen-2-yl]-3-hydroxybutanoate
SMILESCOC(=O)C[C@@H](O)CC1=Cc2c(c(O)cc(OC)c2-c2c(OC)cc(O)c3c(O)c4c(cc23)C[C@@H](CC(=O)OC)OC4=O)C(=O)C1=O
InChIInChI=1S/C33H30O14/c1-43-21-11-19(35)26-17(7-13-6-16(10-24(38)46-4)47-33(42)25(13)31(26)40)28(21)29-18-8-14(5-15(34)9-23(37)45-3)30(39)32(41)27(18)20(36)12-22(29)44-2/h7-8,11-12,15-16,34-36,40H,5-6,9-10H2,1-4H3/t15-,16-/m0/s1
InChIKeyZOQQZBXWLMQSFV-HOTGVXAUSA-N
MW650.59 g/mol
LogP2.75
Rot. Bonds9

About methyl (3S)-4-[8-[(3S)-9,10-dihydroxy-7-methoxy-3-(2-methoxy-2-oxoethyl)-1-oxo-3,4-dihydrobenzo[g]isochromen-6-yl]-5-hydroxy-7-methoxy-3,4-dioxonaphthalen-2-yl]-3-hydroxybutanoate

methyl (3S)-4-[8-[(3S)-9,10-dihydroxy-7-methoxy-3-(2-methoxy-2-oxoethyl)-1-oxo-3,4-dihydrobenzo[g]isochromen-6-yl]-5-hydroxy-7-methoxy-3,4-dioxonaphthalen-2-yl]-3-hydroxybutanoate (PubChem CID 162816336) has the molecular formula C33H30O14 and a molecular weight of 650.59 g/mol. Its IUPAC name is methyl (3S)-4-[8-[(3S)-9,10-dihydroxy-7-methoxy-3-(2-methoxy-2-oxoethyl)-1-oxo-3,4-dihydrobenzo[g]isochromen-6-yl]-5-hydroxy-7-methoxy-3,4-dioxonaphthalen-2-yl]-3-hydroxybutanoate.

Molecular Properties

Compound Namemethyl (3S)-4-[8-[(3S)-9,10-dihydroxy-7-methoxy-3-(2-methoxy-2-oxoethyl)-1-oxo-3,4-dihydrobenzo[g]isochromen-6-yl]-5-hydroxy-7-methoxy-3,4-dioxonaphthalen-2-yl]-3-hydroxybutanoate
PubChem CID162816336
Molecular FormulaC33H30O14
Molecular Weight650.59 g/mol
Exact Mass650.16
IUPAC Namemethyl (3S)-4-[8-[(3S)-9,10-dihydroxy-7-methoxy-3-(2-methoxy-2-oxoethyl)-1-oxo-3,4-dihydrobenzo[g]isochromen-6-yl]-5-hydroxy-7-methoxy-3,4-dioxonaphthalen-2-yl]-3-hydroxybutanoate
SMILESCOC(=O)C[C@@H](O)CC1=Cc2c(c(O)cc(OC)c2-c2c(OC)cc(O)c3c(O)c4c(cc23)C[C@@H](CC(=O)OC)OC4=O)C(=O)C1=O
InChIInChI=1S/C33H30O14/c1-43-21-11-19(35)26-17(7-13-6-16(10-24(38)46-4)47-33(42)25(13)31(26)40)28(21)29-18-8-14(5-15(34)9-23(37)45-3)30(39)32(41)27(18)20(36)12-22(29)44-2/h7-8,11-12,15-16,34-36,40H,5-6,9-10H2,1-4H3/t15-,16-/m0/s1
InChIKeyZOQQZBXWLMQSFV-HOTGVXAUSA-N
XLogP2.75
TPSA212.42 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.59
LogP ≤ 52.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze methyl (3S)-4-[8-[(3S)-9,10-dihydroxy-7-methoxy-3-(2-methoxy-2-oxoethyl)-1-oxo-3,4-dihydrobenzo[g]isochromen-6-yl]-5-hydroxy-7-methoxy-3,4-dioxonaphthalen-2-yl]-3-hydroxybutanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (3S)-4-[8-[(3S)-9,10-dihydroxy-7-methoxy-3-(2-methoxy-2-oxoethyl)-1-oxo-3,4-dihydrobenzo[g]isochromen-6-yl]-5-hydroxy-7-methoxy-3,4-dioxonaphthalen-2-yl]-3-hydroxybutanoate?
The IUPAC name of methyl (3S)-4-[8-[(3S)-9,10-dihydroxy-7-methoxy-3-(2-methoxy-2-oxoethyl)-1-oxo-3,4-dihydrobenzo[g]isochromen-6-yl]-5-hydroxy-7-methoxy-3,4-dioxonaphthalen-2-yl]-3-hydroxybutanoate (CID 162816336) is methyl (3S)-4-[8-[(3S)-9,10-dihydroxy-7-methoxy-3-(2-methoxy-2-oxoethyl)-1-oxo-3,4-dihydrobenzo[g]isochromen-6-yl]-5-hydroxy-7-methoxy-3,4-dioxonaphthalen-2-yl]-3-hydroxybutanoate.
What is the SMILES notation for methyl (3S)-4-[8-[(3S)-9,10-dihydroxy-7-methoxy-3-(2-methoxy-2-oxoethyl)-1-oxo-3,4-dihydrobenzo[g]isochromen-6-yl]-5-hydroxy-7-methoxy-3,4-dioxonaphthalen-2-yl]-3-hydroxybutanoate?
The canonical SMILES for methyl (3S)-4-[8-[(3S)-9,10-dihydroxy-7-methoxy-3-(2-methoxy-2-oxoethyl)-1-oxo-3,4-dihydrobenzo[g]isochromen-6-yl]-5-hydroxy-7-methoxy-3,4-dioxonaphthalen-2-yl]-3-hydroxybutanoate is COC(=O)C[C@@H](O)CC1=Cc2c(c(O)cc(OC)c2-c2c(OC)cc(O)c3c(O)c4c(cc23)C[C@@H](CC(=O)OC)OC4=O)C(=O)C1=O.
What is the InChIKey of methyl (3S)-4-[8-[(3S)-9,10-dihydroxy-7-methoxy-3-(2-methoxy-2-oxoethyl)-1-oxo-3,4-dihydrobenzo[g]isochromen-6-yl]-5-hydroxy-7-methoxy-3,4-dioxonaphthalen-2-yl]-3-hydroxybutanoate?
The InChIKey is ZOQQZBXWLMQSFV-HOTGVXAUSA-N. The full InChI is InChI=1S/C33H30O14/c1-43-21-11-19(35)26-17(7-13-6-16(10-24(38)46-4)47-33(42)25(13)31(26)40)28(21)29-18-8-14(5-15(34)9-23(37)45-3)30(39)32(41)27(18)20(36)12-22(29)44-2/h7-8,11-12,15-16,34-36,40H,5-6,9-10H2,1-4H3/t15-,16-/m0/s1.
What are the key properties of methyl (3S)-4-[8-[(3S)-9,10-dihydroxy-7-methoxy-3-(2-methoxy-2-oxoethyl)-1-oxo-3,4-dihydrobenzo[g]isochromen-6-yl]-5-hydroxy-7-methoxy-3,4-dioxonaphthalen-2-yl]-3-hydroxybutanoate?
methyl (3S)-4-[8-[(3S)-9,10-dihydroxy-7-methoxy-3-(2-methoxy-2-oxoethyl)-1-oxo-3,4-dihydrobenzo[g]isochromen-6-yl]-5-hydroxy-7-methoxy-3,4-dioxonaphthalen-2-yl]-3-hydroxybutanoate has a molecular weight of 650.59 g/mol, XLogP of 2.75, 9 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-4-[8-[(3S)-9,10-dihydroxy-7-methoxy-3-(2-methoxy-2-oxoethyl)-1-oxo-3,4-dihydrobenzo[g]isochromen-6-yl]-5-hydroxy-7-methoxy-3,4-dioxonaphthalen-2-yl]-3-hydroxybutanoate is sourced from PubChem (CID 162816336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).