[(1R,3S,5R,6S,7S,8R,10S,11S,14E,16Z,18S,23R,25R,26S,27R,31S,32R)-6,7,25,26-tetrahydroxy-5-(hydroxymethyl)-10,25,32-trimethyl-13-oxo-29-phenyl-4,12,28,30,33-pentaoxaoctacyclo[27.3.1.119,23.01,8.02,27.03,5.07,11.026,31]tetratriaconta-14,16-dien-18-yl] benzoate

C46H54O13 — CID 11966350

IUPAC[(1R,3S,5R,6S,7S,8R,10S,11S,14E,16Z,18S,23R,25R,26S,27R,31S,32R)-6,7,25,26-tetrahydroxy-5-(hydroxymethyl)-10,25,32-trimethyl-13-oxo-29-phenyl-4,12,28,30,33-pentaoxaoctacyclo[27.3.1.119,23.01,8.02,27.03,5.07,11.026,31]tetratriaconta-14,16-dien-18-yl] benzoate
SMILESCC1CC2C3(O)C1OC(=O)/C=C/C=C/C(OC(=O)c1ccccc1)C1CCCC(C1)CC(C)(O)C1(O)C4OC5(c6ccccc6)OC1C(C1OC1(CO)C3O)C2(O5)C4C
InChIInChI=1S/C46H54O13/c1-25-21-32-43(52)35(25)55-33(48)20-11-10-19-31(54-39(49)28-14-6-4-7-15-28)29-16-12-13-27(22-29)23-41(3,51)45(53)36-26(2)44(32)34(37-42(24-47,56-37)40(43)50)38(45)58-46(57-36,59-44)30-17-8-5-9-18-30/h4-11,14-15,17-20,25-27,29,31-32,34-38,40,47,50-53H,12-13,16,21-24H2,1-3H3/b19-10+,20-11+
InChIKeyXALFTXYIKVPMHS-ROUMAOROSA-N
MW814.93 g/mol
LogP3.45
Rot. Bonds4

About [(1R,3S,5R,6S,7S,8R,10S,11S,14E,16Z,18S,23R,25R,26S,27R,31S,32R)-6,7,25,26-tetrahydroxy-5-(hydroxymethyl)-10,25,32-trimethyl-13-oxo-29-phenyl-4,12,28,30,33-pentaoxaoctacyclo[27.3.1.119,23.01,8.02,27.03,5.07,11.026,31]tetratriaconta-14,16-dien-18-yl] benzoate

[(1R,3S,5R,6S,7S,8R,10S,11S,14E,16Z,18S,23R,25R,26S,27R,31S,32R)-6,7,25,26-tetrahydroxy-5-(hydroxymethyl)-10,25,32-trimethyl-13-oxo-29-phenyl-4,12,28,30,33-pentaoxaoctacyclo[27.3.1.119,23.01,8.02,27.03,5.07,11.026,31]tetratriaconta-14,16-dien-18-yl] benzoate (PubChem CID 11966350) has the molecular formula C46H54O13 and a molecular weight of 814.93 g/mol. Its IUPAC name is [(1R,3S,5R,6S,7S,8R,10S,11S,14E,16Z,18S,23R,25R,26S,27R,31S,32R)-6,7,25,26-tetrahydroxy-5-(hydroxymethyl)-10,25,32-trimethyl-13-oxo-29-phenyl-4,12,28,30,33-pentaoxaoctacyclo[27.3.1.119,23.01,8.02,27.03,5.07,11.026,31]tetratriaconta-14,16-dien-18-yl] benzoate.

Molecular Properties

Compound Name[(1R,3S,5R,6S,7S,8R,10S,11S,14E,16Z,18S,23R,25R,26S,27R,31S,32R)-6,7,25,26-tetrahydroxy-5-(hydroxymethyl)-10,25,32-trimethyl-13-oxo-29-phenyl-4,12,28,30,33-pentaoxaoctacyclo[27.3.1.119,23.01,8.02,27.03,5.07,11.026,31]tetratriaconta-14,16-dien-18-yl] benzoate
PubChem CID11966350
Molecular FormulaC46H54O13
Molecular Weight814.93 g/mol
Exact Mass814.36
IUPAC Name[(1R,3S,5R,6S,7S,8R,10S,11S,14E,16Z,18S,23R,25R,26S,27R,31S,32R)-6,7,25,26-tetrahydroxy-5-(hydroxymethyl)-10,25,32-trimethyl-13-oxo-29-phenyl-4,12,28,30,33-pentaoxaoctacyclo[27.3.1.119,23.01,8.02,27.03,5.07,11.026,31]tetratriaconta-14,16-dien-18-yl] benzoate
SMILESCC1CC2C3(O)C1OC(=O)/C=C/C=C/C(OC(=O)c1ccccc1)C1CCCC(C1)CC(C)(O)C1(O)C4OC5(c6ccccc6)OC1C(C1OC1(CO)C3O)C2(O5)C4C
InChIInChI=1S/C46H54O13/c1-25-21-32-43(52)35(25)55-33(48)20-11-10-19-31(54-39(49)28-14-6-4-7-15-28)29-16-12-13-27(22-29)23-41(3,51)45(53)36-26(2)44(32)34(37-42(24-47,56-37)40(43)50)38(45)58-46(57-36,59-44)30-17-8-5-9-18-30/h4-11,14-15,17-20,25-27,29,31-32,34-38,40,47,50-53H,12-13,16,21-24H2,1-3H3/b19-10+,20-11+
InChIKeyXALFTXYIKVPMHS-ROUMAOROSA-N
XLogP3.45
TPSA193.97 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds4
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500814.93
LogP ≤ 53.45
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze [(1R,3S,5R,6S,7S,8R,10S,11S,14E,16Z,18S,23R,25R,26S,27R,31S,32R)-6,7,25,26-tetrahydroxy-5-(hydroxymethyl)-10,25,32-trimethyl-13-oxo-29-phenyl-4,12,28,30,33-pentaoxaoctacyclo[27.3.1.119,23.01,8.02,27.03,5.07,11.026,31]tetratriaconta-14,16-dien-18-yl] benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,3S,5R,6S,7S,8R,10S,11S,14E,16Z,18S,23R,25R,26S,27R,31S,32R)-6,7,25,26-tetrahydroxy-5-(hydroxymethyl)-10,25,32-trimethyl-13-oxo-29-phenyl-4,12,28,30,33-pentaoxaoctacyclo[27.3.1.119,23.01,8.02,27.03,5.07,11.026,31]tetratriaconta-14,16-dien-18-yl] benzoate?
The IUPAC name of [(1R,3S,5R,6S,7S,8R,10S,11S,14E,16Z,18S,23R,25R,26S,27R,31S,32R)-6,7,25,26-tetrahydroxy-5-(hydroxymethyl)-10,25,32-trimethyl-13-oxo-29-phenyl-4,12,28,30,33-pentaoxaoctacyclo[27.3.1.119,23.01,8.02,27.03,5.07,11.026,31]tetratriaconta-14,16-dien-18-yl] benzoate (CID 11966350) is [(1R,3S,5R,6S,7S,8R,10S,11S,14E,16Z,18S,23R,25R,26S,27R,31S,32R)-6,7,25,26-tetrahydroxy-5-(hydroxymethyl)-10,25,32-trimethyl-13-oxo-29-phenyl-4,12,28,30,33-pentaoxaoctacyclo[27.3.1.119,23.01,8.02,27.03,5.07,11.026,31]tetratriaconta-14,16-dien-18-yl] benzoate.
What is the SMILES notation for [(1R,3S,5R,6S,7S,8R,10S,11S,14E,16Z,18S,23R,25R,26S,27R,31S,32R)-6,7,25,26-tetrahydroxy-5-(hydroxymethyl)-10,25,32-trimethyl-13-oxo-29-phenyl-4,12,28,30,33-pentaoxaoctacyclo[27.3.1.119,23.01,8.02,27.03,5.07,11.026,31]tetratriaconta-14,16-dien-18-yl] benzoate?
The canonical SMILES for [(1R,3S,5R,6S,7S,8R,10S,11S,14E,16Z,18S,23R,25R,26S,27R,31S,32R)-6,7,25,26-tetrahydroxy-5-(hydroxymethyl)-10,25,32-trimethyl-13-oxo-29-phenyl-4,12,28,30,33-pentaoxaoctacyclo[27.3.1.119,23.01,8.02,27.03,5.07,11.026,31]tetratriaconta-14,16-dien-18-yl] benzoate is CC1CC2C3(O)C1OC(=O)/C=C/C=C/C(OC(=O)c1ccccc1)C1CCCC(C1)CC(C)(O)C1(O)C4OC5(c6ccccc6)OC1C(C1OC1(CO)C3O)C2(O5)C4C.
What is the InChIKey of [(1R,3S,5R,6S,7S,8R,10S,11S,14E,16Z,18S,23R,25R,26S,27R,31S,32R)-6,7,25,26-tetrahydroxy-5-(hydroxymethyl)-10,25,32-trimethyl-13-oxo-29-phenyl-4,12,28,30,33-pentaoxaoctacyclo[27.3.1.119,23.01,8.02,27.03,5.07,11.026,31]tetratriaconta-14,16-dien-18-yl] benzoate?
The InChIKey is XALFTXYIKVPMHS-ROUMAOROSA-N. The full InChI is InChI=1S/C46H54O13/c1-25-21-32-43(52)35(25)55-33(48)20-11-10-19-31(54-39(49)28-14-6-4-7-15-28)29-16-12-13-27(22-29)23-41(3,51)45(53)36-26(2)44(32)34(37-42(24-47,56-37)40(43)50)38(45)58-46(57-36,59-44)30-17-8-5-9-18-30/h4-11,14-15,17-20,25-27,29,31-32,34-38,40,47,50-53H,12-13,16,21-24H2,1-3H3/b19-10+,20-11+.
What are the key properties of [(1R,3S,5R,6S,7S,8R,10S,11S,14E,16Z,18S,23R,25R,26S,27R,31S,32R)-6,7,25,26-tetrahydroxy-5-(hydroxymethyl)-10,25,32-trimethyl-13-oxo-29-phenyl-4,12,28,30,33-pentaoxaoctacyclo[27.3.1.119,23.01,8.02,27.03,5.07,11.026,31]tetratriaconta-14,16-dien-18-yl] benzoate?
[(1R,3S,5R,6S,7S,8R,10S,11S,14E,16Z,18S,23R,25R,26S,27R,31S,32R)-6,7,25,26-tetrahydroxy-5-(hydroxymethyl)-10,25,32-trimethyl-13-oxo-29-phenyl-4,12,28,30,33-pentaoxaoctacyclo[27.3.1.119,23.01,8.02,27.03,5.07,11.026,31]tetratriaconta-14,16-dien-18-yl] benzoate has a molecular weight of 814.93 g/mol, XLogP of 3.45, 4 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3S,5R,6S,7S,8R,10S,11S,14E,16Z,18S,23R,25R,26S,27R,31S,32R)-6,7,25,26-tetrahydroxy-5-(hydroxymethyl)-10,25,32-trimethyl-13-oxo-29-phenyl-4,12,28,30,33-pentaoxaoctacyclo[27.3.1.119,23.01,8.02,27.03,5.07,11.026,31]tetratriaconta-14,16-dien-18-yl] benzoate is sourced from PubChem (CID 11966350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).