(12,19-dibenzoyloxy-6,13,20-trimethoxy-5-tetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3,5,7,10,12,14,17,19-nonaenyl) benzoate

C45H36O9 — CID 100914359

IUPAC(12,19-dibenzoyloxy-6,13,20-trimethoxy-5-tetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3,5,7,10,12,14,17,19-nonaenyl) benzoate
SMILESCOc1cc2c(cc1OC(=O)c1ccccc1)Cc1cc(OC)c(OC(=O)c3ccccc3)cc1Cc1cc(OC)c(OC(=O)c3ccccc3)cc1C2
InChIInChI=1S/C45H36O9/c1-49-37-22-31-19-35-26-41(53-44(47)29-15-9-5-10-16-29)39(51-3)24-33(35)21-36-27-42(54-45(48)30-17-11-6-12-18-30)38(50-2)23-32(36)20-34(31)25-40(37)52-43(46)28-13-7-4-8-14-28/h4-18,22-27H,19-21H2,1-3H3
InChIKeyPXVWVZSMMYCINO-UHFFFAOYSA-N
MW720.77 g/mol
LogP8.46
Rot. Bonds9

About (12,19-dibenzoyloxy-6,13,20-trimethoxy-5-tetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3,5,7,10,12,14,17,19-nonaenyl) benzoate

(12,19-dibenzoyloxy-6,13,20-trimethoxy-5-tetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3,5,7,10,12,14,17,19-nonaenyl) benzoate (PubChem CID 100914359) has the molecular formula C45H36O9 and a molecular weight of 720.77 g/mol. Its IUPAC name is (12,19-dibenzoyloxy-6,13,20-trimethoxy-5-tetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3,5,7,10,12,14,17,19-nonaenyl) benzoate.

Molecular Properties

Compound Name(12,19-dibenzoyloxy-6,13,20-trimethoxy-5-tetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3,5,7,10,12,14,17,19-nonaenyl) benzoate
PubChem CID100914359
Molecular FormulaC45H36O9
Molecular Weight720.77 g/mol
Exact Mass720.24
IUPAC Name(12,19-dibenzoyloxy-6,13,20-trimethoxy-5-tetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3,5,7,10,12,14,17,19-nonaenyl) benzoate
SMILESCOc1cc2c(cc1OC(=O)c1ccccc1)Cc1cc(OC)c(OC(=O)c3ccccc3)cc1Cc1cc(OC)c(OC(=O)c3ccccc3)cc1C2
InChIInChI=1S/C45H36O9/c1-49-37-22-31-19-35-26-41(53-44(47)29-15-9-5-10-16-29)39(51-3)24-33(35)21-36-27-42(54-45(48)30-17-11-6-12-18-30)38(50-2)23-32(36)20-34(31)25-40(37)52-43(46)28-13-7-4-8-14-28/h4-18,22-27H,19-21H2,1-3H3
InChIKeyPXVWVZSMMYCINO-UHFFFAOYSA-N
XLogP8.46
TPSA106.59 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500720.77
LogP ≤ 58.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (12,19-dibenzoyloxy-6,13,20-trimethoxy-5-tetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3,5,7,10,12,14,17,19-nonaenyl) benzoate with MolForge

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Related Compounds

[6,13,20-trimethoxy-12,19-bis[(1-oxidopyridin-1-ium-4-carbonyl)oxy]-5-tetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3,5,7,10,12,14,17,19-nonaenyl] 1-oxidopyridin-1-ium-4-carboxylate
CID 102346372
(4-formyl-2,5-dimethoxyphenyl) benzoate
CID 71512769
(2-benzoyl-4,5-dimethoxyphenyl) benzoate
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(6-hydroxy-3-methoxynaphthalen-2-yl) benzoate
CID 174692720
(5-bromo-4-cyano-2-methoxyphenyl) benzoate
CID 19617552
3,4-dibenzoyloxy-5-methoxybenzoic acid
CID 90121898
(2-acetyl-3-methoxyphenyl) benzoate
CID 14572161
[4-(2-aminoethyl)-2-methoxyphenyl] benzoate
CID 14622436
[4-[2-(3,4-dimethoxyphenyl)ethyl]-2,6-dimethoxyphenyl] benzoate
CID 171345656
[4-[(1E,4E)-5-(4-benzoyloxy-3-methoxyphenyl)-3-oxopenta-1,4-dienyl]-2-methoxyphenyl] benzoate
CID 24888798
[4-[5-(4-benzoyloxy-3-methoxyphenyl)-3-oxopenta-1,4-dienyl]-2-methoxyphenyl] benzoate
CID 68550288
(5-benzoyloxy-4-tricyclo[6.2.2.02,7]dodeca-2,4,6-trienyl) benzoate
CID 174180148

Frequently Asked Questions

What is the IUPAC name of (12,19-dibenzoyloxy-6,13,20-trimethoxy-5-tetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3,5,7,10,12,14,17,19-nonaenyl) benzoate?
The IUPAC name of (12,19-dibenzoyloxy-6,13,20-trimethoxy-5-tetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3,5,7,10,12,14,17,19-nonaenyl) benzoate (CID 100914359) is (12,19-dibenzoyloxy-6,13,20-trimethoxy-5-tetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3,5,7,10,12,14,17,19-nonaenyl) benzoate.
What is the SMILES notation for (12,19-dibenzoyloxy-6,13,20-trimethoxy-5-tetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3,5,7,10,12,14,17,19-nonaenyl) benzoate?
The canonical SMILES for (12,19-dibenzoyloxy-6,13,20-trimethoxy-5-tetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3,5,7,10,12,14,17,19-nonaenyl) benzoate is COc1cc2c(cc1OC(=O)c1ccccc1)Cc1cc(OC)c(OC(=O)c3ccccc3)cc1Cc1cc(OC)c(OC(=O)c3ccccc3)cc1C2.
What is the InChIKey of (12,19-dibenzoyloxy-6,13,20-trimethoxy-5-tetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3,5,7,10,12,14,17,19-nonaenyl) benzoate?
The InChIKey is PXVWVZSMMYCINO-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H36O9/c1-49-37-22-31-19-35-26-41(53-44(47)29-15-9-5-10-16-29)39(51-3)24-33(35)21-36-27-42(54-45(48)30-17-11-6-12-18-30)38(50-2)23-32(36)20-34(31)25-40(37)52-43(46)28-13-7-4-8-14-28/h4-18,22-27H,19-21H2,1-3H3.
What are the key properties of (12,19-dibenzoyloxy-6,13,20-trimethoxy-5-tetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3,5,7,10,12,14,17,19-nonaenyl) benzoate?
(12,19-dibenzoyloxy-6,13,20-trimethoxy-5-tetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3,5,7,10,12,14,17,19-nonaenyl) benzoate has a molecular weight of 720.77 g/mol, XLogP of 8.46, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (12,19-dibenzoyloxy-6,13,20-trimethoxy-5-tetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3,5,7,10,12,14,17,19-nonaenyl) benzoate is sourced from PubChem (CID 100914359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).