(Z)-3-[(3S,4S)-4-acetyloxy-5-[(3R,4R)-4,10-dihydroxy-7,9-dimethoxy-3-methyl-3,4-dihydro-1H-benzo[g]isochromen-5-yl]-8-hydroxy-7-methoxycarbonyl-3-methyl-3,4-dihydro-1H-isochromen-6-yl]-2-methoxyprop-2-enoic acid

C34H36O14 — CID 125416067

IUPAC(Z)-3-[(3S,4S)-4-acetyloxy-5-[(3R,4R)-4,10-dihydroxy-7,9-dimethoxy-3-methyl-3,4-dihydro-1H-benzo[g]isochromen-5-yl]-8-hydroxy-7-methoxycarbonyl-3-methyl-3,4-dihydro-1H-isochromen-6-yl]-2-methoxyprop-2-enoic acid
SMILESCOC(=O)c1c(O)c2c(c(-c3c4c(c(O)c5c(OC)cc(OC)cc35)CO[C@H](C)[C@@H]4O)c1/C=C(\OC)C(=O)O)[C@H](OC(C)=O)[C@H](C)OC2
InChIInChI=1S/C34H36O14/c1-13-29(36)26-19(11-46-13)30(37)23-17(8-16(42-4)9-21(23)43-5)24(26)25-18(10-22(44-6)33(39)40)28(34(41)45-7)31(38)20-12-47-14(2)32(27(20)25)48-15(3)35/h8-10,13-14,29,32,36-38H,11-12H2,1-7H3,(H,39,40)/b22-10-/t13-,14+,29+,32-/m1/s1
InChIKeyQZCVHADDUAKYSZ-GMMXWWLTSA-N
MW668.65 g/mol
LogP4.27
Rot. Bonds8

About (Z)-3-[(3S,4S)-4-acetyloxy-5-[(3R,4R)-4,10-dihydroxy-7,9-dimethoxy-3-methyl-3,4-dihydro-1H-benzo[g]isochromen-5-yl]-8-hydroxy-7-methoxycarbonyl-3-methyl-3,4-dihydro-1H-isochromen-6-yl]-2-methoxyprop-2-enoic acid

(Z)-3-[(3S,4S)-4-acetyloxy-5-[(3R,4R)-4,10-dihydroxy-7,9-dimethoxy-3-methyl-3,4-dihydro-1H-benzo[g]isochromen-5-yl]-8-hydroxy-7-methoxycarbonyl-3-methyl-3,4-dihydro-1H-isochromen-6-yl]-2-methoxyprop-2-enoic acid (PubChem CID 125416067) has the molecular formula C34H36O14 and a molecular weight of 668.65 g/mol. Its IUPAC name is (Z)-3-[(3S,4S)-4-acetyloxy-5-[(3R,4R)-4,10-dihydroxy-7,9-dimethoxy-3-methyl-3,4-dihydro-1H-benzo[g]isochromen-5-yl]-8-hydroxy-7-methoxycarbonyl-3-methyl-3,4-dihydro-1H-isochromen-6-yl]-2-methoxyprop-2-enoic acid.

Molecular Properties

Compound Name(Z)-3-[(3S,4S)-4-acetyloxy-5-[(3R,4R)-4,10-dihydroxy-7,9-dimethoxy-3-methyl-3,4-dihydro-1H-benzo[g]isochromen-5-yl]-8-hydroxy-7-methoxycarbonyl-3-methyl-3,4-dihydro-1H-isochromen-6-yl]-2-methoxyprop-2-enoic acid
PubChem CID125416067
Molecular FormulaC34H36O14
Molecular Weight668.65 g/mol
Exact Mass668.21
IUPAC Name(Z)-3-[(3S,4S)-4-acetyloxy-5-[(3R,4R)-4,10-dihydroxy-7,9-dimethoxy-3-methyl-3,4-dihydro-1H-benzo[g]isochromen-5-yl]-8-hydroxy-7-methoxycarbonyl-3-methyl-3,4-dihydro-1H-isochromen-6-yl]-2-methoxyprop-2-enoic acid
SMILESCOC(=O)c1c(O)c2c(c(-c3c4c(c(O)c5c(OC)cc(OC)cc35)CO[C@H](C)[C@@H]4O)c1/C=C(\OC)C(=O)O)[C@H](OC(C)=O)[C@H](C)OC2
InChIInChI=1S/C34H36O14/c1-13-29(36)26-19(11-46-13)30(37)23-17(8-16(42-4)9-21(23)43-5)24(26)25-18(10-22(44-6)33(39)40)28(34(41)45-7)31(38)20-12-47-14(2)32(27(20)25)48-15(3)35/h8-10,13-14,29,32,36-38H,11-12H2,1-7H3,(H,39,40)/b22-10-/t13-,14+,29+,32-/m1/s1
InChIKeyQZCVHADDUAKYSZ-GMMXWWLTSA-N
XLogP4.27
TPSA196.74 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.65
LogP ≤ 54.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-3-[(3S,4S)-4-acetyloxy-5-[(3R,4R)-4,10-dihydroxy-7,9-dimethoxy-3-methyl-3,4-dihydro-1H-benzo[g]isochromen-5-yl]-8-hydroxy-7-methoxycarbonyl-3-methyl-3,4-dihydro-1H-isochromen-6-yl]-2-methoxyprop-2-enoic acid?
The IUPAC name of (Z)-3-[(3S,4S)-4-acetyloxy-5-[(3R,4R)-4,10-dihydroxy-7,9-dimethoxy-3-methyl-3,4-dihydro-1H-benzo[g]isochromen-5-yl]-8-hydroxy-7-methoxycarbonyl-3-methyl-3,4-dihydro-1H-isochromen-6-yl]-2-methoxyprop-2-enoic acid (CID 125416067) is (Z)-3-[(3S,4S)-4-acetyloxy-5-[(3R,4R)-4,10-dihydroxy-7,9-dimethoxy-3-methyl-3,4-dihydro-1H-benzo[g]isochromen-5-yl]-8-hydroxy-7-methoxycarbonyl-3-methyl-3,4-dihydro-1H-isochromen-6-yl]-2-methoxyprop-2-enoic acid.
What is the SMILES notation for (Z)-3-[(3S,4S)-4-acetyloxy-5-[(3R,4R)-4,10-dihydroxy-7,9-dimethoxy-3-methyl-3,4-dihydro-1H-benzo[g]isochromen-5-yl]-8-hydroxy-7-methoxycarbonyl-3-methyl-3,4-dihydro-1H-isochromen-6-yl]-2-methoxyprop-2-enoic acid?
The canonical SMILES for (Z)-3-[(3S,4S)-4-acetyloxy-5-[(3R,4R)-4,10-dihydroxy-7,9-dimethoxy-3-methyl-3,4-dihydro-1H-benzo[g]isochromen-5-yl]-8-hydroxy-7-methoxycarbonyl-3-methyl-3,4-dihydro-1H-isochromen-6-yl]-2-methoxyprop-2-enoic acid is COC(=O)c1c(O)c2c(c(-c3c4c(c(O)c5c(OC)cc(OC)cc35)CO[C@H](C)[C@@H]4O)c1/C=C(\OC)C(=O)O)[C@H](OC(C)=O)[C@H](C)OC2.
What is the InChIKey of (Z)-3-[(3S,4S)-4-acetyloxy-5-[(3R,4R)-4,10-dihydroxy-7,9-dimethoxy-3-methyl-3,4-dihydro-1H-benzo[g]isochromen-5-yl]-8-hydroxy-7-methoxycarbonyl-3-methyl-3,4-dihydro-1H-isochromen-6-yl]-2-methoxyprop-2-enoic acid?
The InChIKey is QZCVHADDUAKYSZ-GMMXWWLTSA-N. The full InChI is InChI=1S/C34H36O14/c1-13-29(36)26-19(11-46-13)30(37)23-17(8-16(42-4)9-21(23)43-5)24(26)25-18(10-22(44-6)33(39)40)28(34(41)45-7)31(38)20-12-47-14(2)32(27(20)25)48-15(3)35/h8-10,13-14,29,32,36-38H,11-12H2,1-7H3,(H,39,40)/b22-10-/t13-,14+,29+,32-/m1/s1.
What are the key properties of (Z)-3-[(3S,4S)-4-acetyloxy-5-[(3R,4R)-4,10-dihydroxy-7,9-dimethoxy-3-methyl-3,4-dihydro-1H-benzo[g]isochromen-5-yl]-8-hydroxy-7-methoxycarbonyl-3-methyl-3,4-dihydro-1H-isochromen-6-yl]-2-methoxyprop-2-enoic acid?
(Z)-3-[(3S,4S)-4-acetyloxy-5-[(3R,4R)-4,10-dihydroxy-7,9-dimethoxy-3-methyl-3,4-dihydro-1H-benzo[g]isochromen-5-yl]-8-hydroxy-7-methoxycarbonyl-3-methyl-3,4-dihydro-1H-isochromen-6-yl]-2-methoxyprop-2-enoic acid has a molecular weight of 668.65 g/mol, XLogP of 4.27, 8 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[(3S,4S)-4-acetyloxy-5-[(3R,4R)-4,10-dihydroxy-7,9-dimethoxy-3-methyl-3,4-dihydro-1H-benzo[g]isochromen-5-yl]-8-hydroxy-7-methoxycarbonyl-3-methyl-3,4-dihydro-1H-isochromen-6-yl]-2-methoxyprop-2-enoic acid is sourced from PubChem (CID 125416067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).