[(9E,29E)-32-hydroxy-6,13,13,17,26,33,33,37-octamethyl-3,23-dioxo-4,7,19,21,24,27,38,39,41,42-decaoxa-20-boranuidaoctacyclo[18.17.1.11,34.12,20.15,8.114,18.125,28.018,22]tritetraconta-9,29-dien-12-yl] acetate

C42H62BO15- — CID 13042271

IUPAC[(9E,29E)-32-hydroxy-6,13,13,17,26,33,33,37-octamethyl-3,23-dioxo-4,7,19,21,24,27,38,39,41,42-decaoxa-20-boranuidaoctacyclo[18.17.1.11,34.12,20.15,8.114,18.125,28.018,22]tritetraconta-9,29-dien-12-yl] acetate
SMILESCC(=O)OC1C/C=C/C2CC(OC(=O)C3O[B-]45OC(C(=O)OC6CC(/C=C/CC(O)C(C)(C)C7CCC(C)C3(O7)O4)OC6C)C3(OC(CCC3C)C1(C)C)O5)C(C)O2
InChIInChI=1S/C42H62BO15/c1-22-16-18-33-39(6,7)31(45)14-10-12-27-20-29(24(3)48-27)51-38(47)36-42-23(2)17-19-34(54-42)40(8,9)32(50-26(5)44)15-11-13-28-21-30(25(4)49-28)52-37(46)35-41(22,53-33)57-43(55-35,56-36)58-42/h10-13,22-25,27-36,45H,14-21H2,1-9H3/q-1/b12-10+,13-11+
InChIKeyOIBTYVKUADDSRJ-DCIPZJNNSA-N
MW817.75 g/mol
LogP4.72
Rot. Bonds1

About [(9E,29E)-32-hydroxy-6,13,13,17,26,33,33,37-octamethyl-3,23-dioxo-4,7,19,21,24,27,38,39,41,42-decaoxa-20-boranuidaoctacyclo[18.17.1.11,34.12,20.15,8.114,18.125,28.018,22]tritetraconta-9,29-dien-12-yl] acetate

[(9E,29E)-32-hydroxy-6,13,13,17,26,33,33,37-octamethyl-3,23-dioxo-4,7,19,21,24,27,38,39,41,42-decaoxa-20-boranuidaoctacyclo[18.17.1.11,34.12,20.15,8.114,18.125,28.018,22]tritetraconta-9,29-dien-12-yl] acetate (PubChem CID 13042271) has the molecular formula C42H62BO15- and a molecular weight of 817.75 g/mol. Its IUPAC name is [(9E,29E)-32-hydroxy-6,13,13,17,26,33,33,37-octamethyl-3,23-dioxo-4,7,19,21,24,27,38,39,41,42-decaoxa-20-boranuidaoctacyclo[18.17.1.11,34.12,20.15,8.114,18.125,28.018,22]tritetraconta-9,29-dien-12-yl] acetate.

Molecular Properties

Compound Name[(9E,29E)-32-hydroxy-6,13,13,17,26,33,33,37-octamethyl-3,23-dioxo-4,7,19,21,24,27,38,39,41,42-decaoxa-20-boranuidaoctacyclo[18.17.1.11,34.12,20.15,8.114,18.125,28.018,22]tritetraconta-9,29-dien-12-yl] acetate
PubChem CID13042271
Molecular FormulaC42H62BO15-
Molecular Weight817.75 g/mol
Exact Mass817.42
IUPAC Name[(9E,29E)-32-hydroxy-6,13,13,17,26,33,33,37-octamethyl-3,23-dioxo-4,7,19,21,24,27,38,39,41,42-decaoxa-20-boranuidaoctacyclo[18.17.1.11,34.12,20.15,8.114,18.125,28.018,22]tritetraconta-9,29-dien-12-yl] acetate
SMILESCC(=O)OC1C/C=C/C2CC(OC(=O)C3O[B-]45OC(C(=O)OC6CC(/C=C/CC(O)C(C)(C)C7CCC(C)C3(O7)O4)OC6C)C3(OC(CCC3C)C1(C)C)O5)C(C)O2
InChIInChI=1S/C42H62BO15/c1-22-16-18-33-39(6,7)31(45)14-10-12-27-20-29(24(3)48-27)51-38(47)36-42-23(2)17-19-34(54-42)40(8,9)32(50-26(5)44)15-11-13-28-21-30(25(4)49-28)52-37(46)35-41(22,53-33)57-43(55-35,56-36)58-42/h10-13,22-25,27-36,45H,14-21H2,1-9H3/q-1/b12-10+,13-11+
InChIKeyOIBTYVKUADDSRJ-DCIPZJNNSA-N
XLogP4.72
TPSA172.97 Ų
H-Bond Donors1
H-Bond Acceptors15
Rotatable Bonds1
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500817.75
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(9E,29E)-32-hydroxy-6,13,13,17,26,33,33,37-octamethyl-3,23-dioxo-4,7,19,21,24,27,38,39,41,42-decaoxa-20-boranuidaoctacyclo[18.17.1.11,34.12,20.15,8.114,18.125,28.018,22]tritetraconta-9,29-dien-12-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(9E,29E)-32-hydroxy-6,13,13,17,26,33,33,37-octamethyl-3,23-dioxo-4,7,19,21,24,27,38,39,41,42-decaoxa-20-boranuidaoctacyclo[18.17.1.11,34.12,20.15,8.114,18.125,28.018,22]tritetraconta-9,29-dien-12-yl] acetate?
The IUPAC name of [(9E,29E)-32-hydroxy-6,13,13,17,26,33,33,37-octamethyl-3,23-dioxo-4,7,19,21,24,27,38,39,41,42-decaoxa-20-boranuidaoctacyclo[18.17.1.11,34.12,20.15,8.114,18.125,28.018,22]tritetraconta-9,29-dien-12-yl] acetate (CID 13042271) is [(9E,29E)-32-hydroxy-6,13,13,17,26,33,33,37-octamethyl-3,23-dioxo-4,7,19,21,24,27,38,39,41,42-decaoxa-20-boranuidaoctacyclo[18.17.1.11,34.12,20.15,8.114,18.125,28.018,22]tritetraconta-9,29-dien-12-yl] acetate.
What is the SMILES notation for [(9E,29E)-32-hydroxy-6,13,13,17,26,33,33,37-octamethyl-3,23-dioxo-4,7,19,21,24,27,38,39,41,42-decaoxa-20-boranuidaoctacyclo[18.17.1.11,34.12,20.15,8.114,18.125,28.018,22]tritetraconta-9,29-dien-12-yl] acetate?
The canonical SMILES for [(9E,29E)-32-hydroxy-6,13,13,17,26,33,33,37-octamethyl-3,23-dioxo-4,7,19,21,24,27,38,39,41,42-decaoxa-20-boranuidaoctacyclo[18.17.1.11,34.12,20.15,8.114,18.125,28.018,22]tritetraconta-9,29-dien-12-yl] acetate is CC(=O)OC1C/C=C/C2CC(OC(=O)C3O[B-]45OC(C(=O)OC6CC(/C=C/CC(O)C(C)(C)C7CCC(C)C3(O7)O4)OC6C)C3(OC(CCC3C)C1(C)C)O5)C(C)O2.
What is the InChIKey of [(9E,29E)-32-hydroxy-6,13,13,17,26,33,33,37-octamethyl-3,23-dioxo-4,7,19,21,24,27,38,39,41,42-decaoxa-20-boranuidaoctacyclo[18.17.1.11,34.12,20.15,8.114,18.125,28.018,22]tritetraconta-9,29-dien-12-yl] acetate?
The InChIKey is OIBTYVKUADDSRJ-DCIPZJNNSA-N. The full InChI is InChI=1S/C42H62BO15/c1-22-16-18-33-39(6,7)31(45)14-10-12-27-20-29(24(3)48-27)51-38(47)36-42-23(2)17-19-34(54-42)40(8,9)32(50-26(5)44)15-11-13-28-21-30(25(4)49-28)52-37(46)35-41(22,53-33)57-43(55-35,56-36)58-42/h10-13,22-25,27-36,45H,14-21H2,1-9H3/q-1/b12-10+,13-11+.
What are the key properties of [(9E,29E)-32-hydroxy-6,13,13,17,26,33,33,37-octamethyl-3,23-dioxo-4,7,19,21,24,27,38,39,41,42-decaoxa-20-boranuidaoctacyclo[18.17.1.11,34.12,20.15,8.114,18.125,28.018,22]tritetraconta-9,29-dien-12-yl] acetate?
[(9E,29E)-32-hydroxy-6,13,13,17,26,33,33,37-octamethyl-3,23-dioxo-4,7,19,21,24,27,38,39,41,42-decaoxa-20-boranuidaoctacyclo[18.17.1.11,34.12,20.15,8.114,18.125,28.018,22]tritetraconta-9,29-dien-12-yl] acetate has a molecular weight of 817.75 g/mol, XLogP of 4.72, 1 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [(9E,29E)-32-hydroxy-6,13,13,17,26,33,33,37-octamethyl-3,23-dioxo-4,7,19,21,24,27,38,39,41,42-decaoxa-20-boranuidaoctacyclo[18.17.1.11,34.12,20.15,8.114,18.125,28.018,22]tritetraconta-9,29-dien-12-yl] acetate is sourced from PubChem (CID 13042271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).