1-[21-(2-benzoyloxypropyl)-7,19-dihydroxy-6,20-dimethoxy-9,17-dioxo-12,14-dioxahexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1,3(8),4,6,10,15,18(23),19,21-nonaen-5-yl]propan-2-yl benzoate

C43H34O12 — CID 162985960

IUPAC1-[21-(2-benzoyloxypropyl)-7,19-dihydroxy-6,20-dimethoxy-9,17-dioxo-12,14-dioxahexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1,3(8),4,6,10,15,18(23),19,21-nonaen-5-yl]propan-2-yl benzoate
SMILESCOc1c(O)c2c(=O)cc3c4c5c(cc(=O)c6c(O)c(OC)c(CC(C)OC(=O)c7ccccc7)c(c(c1CC(C)OC(=O)c1ccccc1)c24)c65)OCO3
InChIInChI=1S/C43H34O12/c1-20(54-42(48)22-11-7-5-8-12-22)15-24-30-31-25(16-21(2)55-43(49)23-13-9-6-10-14-23)41(51-4)39(47)33-27(45)18-29-35(37(31)33)34-28(52-19-53-29)17-26(44)32(36(30)34)38(46)40(24)50-3/h5-14,17-18,20-21,46-47H,15-16,19H2,1-4H3
InChIKeyKVAIOJUBWKAWFF-UHFFFAOYSA-N
MW742.73 g/mol
LogP6.63
Rot. Bonds10

About 1-[21-(2-benzoyloxypropyl)-7,19-dihydroxy-6,20-dimethoxy-9,17-dioxo-12,14-dioxahexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1,3(8),4,6,10,15,18(23),19,21-nonaen-5-yl]propan-2-yl benzoate

1-[21-(2-benzoyloxypropyl)-7,19-dihydroxy-6,20-dimethoxy-9,17-dioxo-12,14-dioxahexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1,3(8),4,6,10,15,18(23),19,21-nonaen-5-yl]propan-2-yl benzoate (PubChem CID 162985960) has the molecular formula C43H34O12 and a molecular weight of 742.73 g/mol. Its IUPAC name is 1-[21-(2-benzoyloxypropyl)-7,19-dihydroxy-6,20-dimethoxy-9,17-dioxo-12,14-dioxahexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1,3(8),4,6,10,15,18(23),19,21-nonaen-5-yl]propan-2-yl benzoate.

Molecular Properties

Compound Name1-[21-(2-benzoyloxypropyl)-7,19-dihydroxy-6,20-dimethoxy-9,17-dioxo-12,14-dioxahexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1,3(8),4,6,10,15,18(23),19,21-nonaen-5-yl]propan-2-yl benzoate
PubChem CID162985960
Molecular FormulaC43H34O12
Molecular Weight742.73 g/mol
Exact Mass742.21
IUPAC Name1-[21-(2-benzoyloxypropyl)-7,19-dihydroxy-6,20-dimethoxy-9,17-dioxo-12,14-dioxahexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1,3(8),4,6,10,15,18(23),19,21-nonaen-5-yl]propan-2-yl benzoate
SMILESCOc1c(O)c2c(=O)cc3c4c5c(cc(=O)c6c(O)c(OC)c(CC(C)OC(=O)c7ccccc7)c(c(c1CC(C)OC(=O)c1ccccc1)c24)c65)OCO3
InChIInChI=1S/C43H34O12/c1-20(54-42(48)22-11-7-5-8-12-22)15-24-30-31-25(16-21(2)55-43(49)23-13-9-6-10-14-23)41(51-4)39(47)33-27(45)18-29-35(37(31)33)34-28(52-19-53-29)17-26(44)32(36(30)34)38(46)40(24)50-3/h5-14,17-18,20-21,46-47H,15-16,19H2,1-4H3
InChIKeyKVAIOJUBWKAWFF-UHFFFAOYSA-N
XLogP6.63
TPSA164.12 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500742.73
LogP ≤ 56.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 1-[21-(2-benzoyloxypropyl)-7,19-dihydroxy-6,20-dimethoxy-9,17-dioxo-12,14-dioxahexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1,3(8),4,6,10,15,18(23),19,21-nonaen-5-yl]propan-2-yl benzoate with MolForge

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Related Compounds

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CID 10908455
1-[12-[(2R)-2-benzoyloxypropyl]-3,10-dihydroxy-2,6,7,11-tetramethoxy-4,9-dioxoperylen-1-yl]propan-2-yl 4-hydroxybenzoate
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1-(1,3-benzodioxol-5-yl)propan-2-yl 4-methoxybenzoate
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dimethyl 5,21-bis[(2R)-2-benzoyloxypropyl]-6,9,17,20-tetramethoxy-7,19-bis[tri(propan-2-yl)silyloxy]-12,14-dioxapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3(8),4,6,9,16,18(23),19,21-decaene-10,16-dicarboxylate
CID 45102463
methyl 8-acetyloxy-4-[5-acetyloxy-7-[(2R)-2-benzoyloxypropyl]-4,6-dimethoxy-3-methoxycarbonyl-2-propan-2-yloxynaphthalen-1-yl]-6-[(2R)-2-benzoyloxypropyl]-1,7-dimethoxy-3-propan-2-yloxynaphthalene-2-carboxylate
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1-phenoxypropan-2-yl benzoate
CID 59854364
1-(2-methylpropanoyloxy)propan-2-yl benzoate
CID 142753435
4,4-dimethoxybutan-2-yl benzoate
CID 10657559
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[(2S)-2-benzoyloxypropyl] benzoate
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Frequently Asked Questions

What is the IUPAC name of 1-[21-(2-benzoyloxypropyl)-7,19-dihydroxy-6,20-dimethoxy-9,17-dioxo-12,14-dioxahexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1,3(8),4,6,10,15,18(23),19,21-nonaen-5-yl]propan-2-yl benzoate?
The IUPAC name of 1-[21-(2-benzoyloxypropyl)-7,19-dihydroxy-6,20-dimethoxy-9,17-dioxo-12,14-dioxahexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1,3(8),4,6,10,15,18(23),19,21-nonaen-5-yl]propan-2-yl benzoate (CID 162985960) is 1-[21-(2-benzoyloxypropyl)-7,19-dihydroxy-6,20-dimethoxy-9,17-dioxo-12,14-dioxahexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1,3(8),4,6,10,15,18(23),19,21-nonaen-5-yl]propan-2-yl benzoate.
What is the SMILES notation for 1-[21-(2-benzoyloxypropyl)-7,19-dihydroxy-6,20-dimethoxy-9,17-dioxo-12,14-dioxahexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1,3(8),4,6,10,15,18(23),19,21-nonaen-5-yl]propan-2-yl benzoate?
The canonical SMILES for 1-[21-(2-benzoyloxypropyl)-7,19-dihydroxy-6,20-dimethoxy-9,17-dioxo-12,14-dioxahexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1,3(8),4,6,10,15,18(23),19,21-nonaen-5-yl]propan-2-yl benzoate is COc1c(O)c2c(=O)cc3c4c5c(cc(=O)c6c(O)c(OC)c(CC(C)OC(=O)c7ccccc7)c(c(c1CC(C)OC(=O)c1ccccc1)c24)c65)OCO3.
What is the InChIKey of 1-[21-(2-benzoyloxypropyl)-7,19-dihydroxy-6,20-dimethoxy-9,17-dioxo-12,14-dioxahexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1,3(8),4,6,10,15,18(23),19,21-nonaen-5-yl]propan-2-yl benzoate?
The InChIKey is KVAIOJUBWKAWFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H34O12/c1-20(54-42(48)22-11-7-5-8-12-22)15-24-30-31-25(16-21(2)55-43(49)23-13-9-6-10-14-23)41(51-4)39(47)33-27(45)18-29-35(37(31)33)34-28(52-19-53-29)17-26(44)32(36(30)34)38(46)40(24)50-3/h5-14,17-18,20-21,46-47H,15-16,19H2,1-4H3.
What are the key properties of 1-[21-(2-benzoyloxypropyl)-7,19-dihydroxy-6,20-dimethoxy-9,17-dioxo-12,14-dioxahexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1,3(8),4,6,10,15,18(23),19,21-nonaen-5-yl]propan-2-yl benzoate?
1-[21-(2-benzoyloxypropyl)-7,19-dihydroxy-6,20-dimethoxy-9,17-dioxo-12,14-dioxahexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1,3(8),4,6,10,15,18(23),19,21-nonaen-5-yl]propan-2-yl benzoate has a molecular weight of 742.73 g/mol, XLogP of 6.63, 10 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[21-(2-benzoyloxypropyl)-7,19-dihydroxy-6,20-dimethoxy-9,17-dioxo-12,14-dioxahexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1,3(8),4,6,10,15,18(23),19,21-nonaen-5-yl]propan-2-yl benzoate is sourced from PubChem (CID 162985960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).