[26-(4-benzhydrylpiperazin-1-yl)-13,15,17-trihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23,27,29-tetraoxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1,3,5(28),9,19,21,25-heptaen-2-yl] 4-methylbenzoate

C60H67N3O12 — CID 71948577

IUPAC[26-(4-benzhydrylpiperazin-1-yl)-13,15,17-trihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23,27,29-tetraoxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1,3,5(28),9,19,21,25-heptaen-2-yl] 4-methylbenzoate
SMILESCOC1C=COC2(C)Oc3c(C)c(OC(=O)c4ccc(C)cc4)c4c(c3C2=O)C(=O)C(N2CCN(C(c3ccccc3)c3ccccc3)CC2)=C(NC(=O)C(C)=CC=CC(C)C(O)C(C)C(O)C(C)C(O)C1C)C4=O
InChIInChI=1S/C60H67N3O12/c1-33-23-25-42(26-24-33)59(71)74-55-39(7)56-46-44-45(55)53(67)47(49(54(44)68)63-30-28-62(29-31-63)48(40-19-12-10-13-20-40)41-21-14-11-15-22-41)61-58(70)35(3)18-16-17-34(2)50(64)37(5)52(66)38(6)51(65)36(4)43(72-9)27-32-73-60(8,75-56)57(46)69/h10-27,32,34,36-38,43,48,50-52,64-66H,28-31H2,1-9H3,(H,61,70)
InChIKeyNJUARZSUOSFESN-UHFFFAOYSA-N
MW1022.20 g/mol
LogP7.62
Rot. Bonds7

About [26-(4-benzhydrylpiperazin-1-yl)-13,15,17-trihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23,27,29-tetraoxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1,3,5(28),9,19,21,25-heptaen-2-yl] 4-methylbenzoate

[26-(4-benzhydrylpiperazin-1-yl)-13,15,17-trihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23,27,29-tetraoxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1,3,5(28),9,19,21,25-heptaen-2-yl] 4-methylbenzoate (PubChem CID 71948577) has the molecular formula C60H67N3O12 and a molecular weight of 1022.20 g/mol. Its IUPAC name is [26-(4-benzhydrylpiperazin-1-yl)-13,15,17-trihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23,27,29-tetraoxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1,3,5(28),9,19,21,25-heptaen-2-yl] 4-methylbenzoate.

Molecular Properties

Compound Name[26-(4-benzhydrylpiperazin-1-yl)-13,15,17-trihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23,27,29-tetraoxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1,3,5(28),9,19,21,25-heptaen-2-yl] 4-methylbenzoate
PubChem CID71948577
Molecular FormulaC60H67N3O12
Molecular Weight1022.20 g/mol
Exact Mass1021.47
IUPAC Name[26-(4-benzhydrylpiperazin-1-yl)-13,15,17-trihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23,27,29-tetraoxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1,3,5(28),9,19,21,25-heptaen-2-yl] 4-methylbenzoate
SMILESCOC1C=COC2(C)Oc3c(C)c(OC(=O)c4ccc(C)cc4)c4c(c3C2=O)C(=O)C(N2CCN(C(c3ccccc3)c3ccccc3)CC2)=C(NC(=O)C(C)=CC=CC(C)C(O)C(C)C(O)C(C)C(O)C1C)C4=O
InChIInChI=1S/C60H67N3O12/c1-33-23-25-42(26-24-33)59(71)74-55-39(7)56-46-44-45(55)53(67)47(49(54(44)68)63-30-28-62(29-31-63)48(40-19-12-10-13-20-40)41-21-14-11-15-22-41)61-58(70)35(3)18-16-17-34(2)50(64)37(5)52(66)38(6)51(65)36(4)43(72-9)27-32-73-60(8,75-56)57(46)69/h10-27,32,34,36-38,43,48,50-52,64-66H,28-31H2,1-9H3,(H,61,70)
InChIKeyNJUARZSUOSFESN-UHFFFAOYSA-N
XLogP7.62
TPSA201.47 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds7
Heavy Atoms75
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001022.20
LogP ≤ 57.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze [26-(4-benzhydrylpiperazin-1-yl)-13,15,17-trihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23,27,29-tetraoxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1,3,5(28),9,19,21,25-heptaen-2-yl] 4-methylbenzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [26-(4-benzhydrylpiperazin-1-yl)-13,15,17-trihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23,27,29-tetraoxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1,3,5(28),9,19,21,25-heptaen-2-yl] 4-methylbenzoate?
The IUPAC name of [26-(4-benzhydrylpiperazin-1-yl)-13,15,17-trihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23,27,29-tetraoxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1,3,5(28),9,19,21,25-heptaen-2-yl] 4-methylbenzoate (CID 71948577) is [26-(4-benzhydrylpiperazin-1-yl)-13,15,17-trihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23,27,29-tetraoxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1,3,5(28),9,19,21,25-heptaen-2-yl] 4-methylbenzoate.
What is the SMILES notation for [26-(4-benzhydrylpiperazin-1-yl)-13,15,17-trihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23,27,29-tetraoxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1,3,5(28),9,19,21,25-heptaen-2-yl] 4-methylbenzoate?
The canonical SMILES for [26-(4-benzhydrylpiperazin-1-yl)-13,15,17-trihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23,27,29-tetraoxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1,3,5(28),9,19,21,25-heptaen-2-yl] 4-methylbenzoate is COC1C=COC2(C)Oc3c(C)c(OC(=O)c4ccc(C)cc4)c4c(c3C2=O)C(=O)C(N2CCN(C(c3ccccc3)c3ccccc3)CC2)=C(NC(=O)C(C)=CC=CC(C)C(O)C(C)C(O)C(C)C(O)C1C)C4=O.
What is the InChIKey of [26-(4-benzhydrylpiperazin-1-yl)-13,15,17-trihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23,27,29-tetraoxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1,3,5(28),9,19,21,25-heptaen-2-yl] 4-methylbenzoate?
The InChIKey is NJUARZSUOSFESN-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H67N3O12/c1-33-23-25-42(26-24-33)59(71)74-55-39(7)56-46-44-45(55)53(67)47(49(54(44)68)63-30-28-62(29-31-63)48(40-19-12-10-13-20-40)41-21-14-11-15-22-41)61-58(70)35(3)18-16-17-34(2)50(64)37(5)52(66)38(6)51(65)36(4)43(72-9)27-32-73-60(8,75-56)57(46)69/h10-27,32,34,36-38,43,48,50-52,64-66H,28-31H2,1-9H3,(H,61,70).
What are the key properties of [26-(4-benzhydrylpiperazin-1-yl)-13,15,17-trihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23,27,29-tetraoxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1,3,5(28),9,19,21,25-heptaen-2-yl] 4-methylbenzoate?
[26-(4-benzhydrylpiperazin-1-yl)-13,15,17-trihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23,27,29-tetraoxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1,3,5(28),9,19,21,25-heptaen-2-yl] 4-methylbenzoate has a molecular weight of 1022.20 g/mol, XLogP of 7.62, 7 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [26-(4-benzhydrylpiperazin-1-yl)-13,15,17-trihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23,27,29-tetraoxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1,3,5(28),9,19,21,25-heptaen-2-yl] 4-methylbenzoate is sourced from PubChem (CID 71948577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).