12,32-dihydroxy-25-(1-hydroxyethyl)-6,13,13,17,33,33,37-heptamethyl-4,7,19,21,24,28,38,39,40,41-decaoxa-20-boranuidaoctacyclo[18.17.1.11,34.12,20.15,8.114,18.018,22.027,29]dotetracontane-3,23-dione

C40H64BO15- — CID 51050627

IUPAC12,32-dihydroxy-25-(1-hydroxyethyl)-6,13,13,17,33,33,37-heptamethyl-4,7,19,21,24,28,38,39,40,41-decaoxa-20-boranuidaoctacyclo[18.17.1.11,34.12,20.15,8.114,18.018,22.027,29]dotetracontane-3,23-dione
SMILESCC(O)C1CC2OC2CCC(O)C(C)(C)C2CCC(C)C3(O2)O[B-]24OC(C(=O)O1)C1(OC(CCC1C)C(C)(C)C(O)CCCC1CC(OC(=O)C3O2)C(C)O1)O4
InChIInChI=1S/C40H64BO15/c1-20-12-16-31-37(5,6)29(43)11-9-10-24-18-27(23(4)47-24)50-36(46)34-40-21(2)13-17-32(52-40)38(7,8)30(44)15-14-25-28(48-25)19-26(22(3)42)49-35(45)33-39(20,51-31)55-41(53-33,54-34)56-40/h20-34,42-44H,9-19H2,1-8H3/q-1
InChIKeyDHKXUQJQRORMQB-UHFFFAOYSA-N
MW795.75 g/mol
LogP3.57
Rot. Bonds1

About 12,32-dihydroxy-25-(1-hydroxyethyl)-6,13,13,17,33,33,37-heptamethyl-4,7,19,21,24,28,38,39,40,41-decaoxa-20-boranuidaoctacyclo[18.17.1.11,34.12,20.15,8.114,18.018,22.027,29]dotetracontane-3,23-dione

12,32-dihydroxy-25-(1-hydroxyethyl)-6,13,13,17,33,33,37-heptamethyl-4,7,19,21,24,28,38,39,40,41-decaoxa-20-boranuidaoctacyclo[18.17.1.11,34.12,20.15,8.114,18.018,22.027,29]dotetracontane-3,23-dione (PubChem CID 51050627) has the molecular formula C40H64BO15- and a molecular weight of 795.75 g/mol. Its IUPAC name is 12,32-dihydroxy-25-(1-hydroxyethyl)-6,13,13,17,33,33,37-heptamethyl-4,7,19,21,24,28,38,39,40,41-decaoxa-20-boranuidaoctacyclo[18.17.1.11,34.12,20.15,8.114,18.018,22.027,29]dotetracontane-3,23-dione.

Molecular Properties

Compound Name12,32-dihydroxy-25-(1-hydroxyethyl)-6,13,13,17,33,33,37-heptamethyl-4,7,19,21,24,28,38,39,40,41-decaoxa-20-boranuidaoctacyclo[18.17.1.11,34.12,20.15,8.114,18.018,22.027,29]dotetracontane-3,23-dione
PubChem CID51050627
Molecular FormulaC40H64BO15-
Molecular Weight795.75 g/mol
Exact Mass795.43
IUPAC Name12,32-dihydroxy-25-(1-hydroxyethyl)-6,13,13,17,33,33,37-heptamethyl-4,7,19,21,24,28,38,39,40,41-decaoxa-20-boranuidaoctacyclo[18.17.1.11,34.12,20.15,8.114,18.018,22.027,29]dotetracontane-3,23-dione
SMILESCC(O)C1CC2OC2CCC(O)C(C)(C)C2CCC(C)C3(O2)O[B-]24OC(C(=O)O1)C1(OC(CCC1C)C(C)(C)C(O)CCCC1CC(OC(=O)C3O2)C(C)O1)O4
InChIInChI=1S/C40H64BO15/c1-20-12-16-31-37(5,6)29(43)11-9-10-24-18-27(23(4)47-24)50-36(46)34-40-21(2)13-17-32(52-40)38(7,8)30(44)15-14-25-28(48-25)19-26(22(3)42)49-35(45)33-39(20,51-31)55-41(53-33,54-34)56-40/h20-34,42-44H,9-19H2,1-8H3/q-1
InChIKeyDHKXUQJQRORMQB-UHFFFAOYSA-N
XLogP3.57
TPSA190.43 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds1
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500795.75
LogP ≤ 53.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze 12,32-dihydroxy-25-(1-hydroxyethyl)-6,13,13,17,33,33,37-heptamethyl-4,7,19,21,24,28,38,39,40,41-decaoxa-20-boranuidaoctacyclo[18.17.1.11,34.12,20.15,8.114,18.018,22.027,29]dotetracontane-3,23-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 12,32-dihydroxy-25-(1-hydroxyethyl)-6,13,13,17,33,33,37-heptamethyl-4,7,19,21,24,28,38,39,40,41-decaoxa-20-boranuidaoctacyclo[18.17.1.11,34.12,20.15,8.114,18.018,22.027,29]dotetracontane-3,23-dione?
The IUPAC name of 12,32-dihydroxy-25-(1-hydroxyethyl)-6,13,13,17,33,33,37-heptamethyl-4,7,19,21,24,28,38,39,40,41-decaoxa-20-boranuidaoctacyclo[18.17.1.11,34.12,20.15,8.114,18.018,22.027,29]dotetracontane-3,23-dione (CID 51050627) is 12,32-dihydroxy-25-(1-hydroxyethyl)-6,13,13,17,33,33,37-heptamethyl-4,7,19,21,24,28,38,39,40,41-decaoxa-20-boranuidaoctacyclo[18.17.1.11,34.12,20.15,8.114,18.018,22.027,29]dotetracontane-3,23-dione.
What is the SMILES notation for 12,32-dihydroxy-25-(1-hydroxyethyl)-6,13,13,17,33,33,37-heptamethyl-4,7,19,21,24,28,38,39,40,41-decaoxa-20-boranuidaoctacyclo[18.17.1.11,34.12,20.15,8.114,18.018,22.027,29]dotetracontane-3,23-dione?
The canonical SMILES for 12,32-dihydroxy-25-(1-hydroxyethyl)-6,13,13,17,33,33,37-heptamethyl-4,7,19,21,24,28,38,39,40,41-decaoxa-20-boranuidaoctacyclo[18.17.1.11,34.12,20.15,8.114,18.018,22.027,29]dotetracontane-3,23-dione is CC(O)C1CC2OC2CCC(O)C(C)(C)C2CCC(C)C3(O2)O[B-]24OC(C(=O)O1)C1(OC(CCC1C)C(C)(C)C(O)CCCC1CC(OC(=O)C3O2)C(C)O1)O4.
What is the InChIKey of 12,32-dihydroxy-25-(1-hydroxyethyl)-6,13,13,17,33,33,37-heptamethyl-4,7,19,21,24,28,38,39,40,41-decaoxa-20-boranuidaoctacyclo[18.17.1.11,34.12,20.15,8.114,18.018,22.027,29]dotetracontane-3,23-dione?
The InChIKey is DHKXUQJQRORMQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H64BO15/c1-20-12-16-31-37(5,6)29(43)11-9-10-24-18-27(23(4)47-24)50-36(46)34-40-21(2)13-17-32(52-40)38(7,8)30(44)15-14-25-28(48-25)19-26(22(3)42)49-35(45)33-39(20,51-31)55-41(53-33,54-34)56-40/h20-34,42-44H,9-19H2,1-8H3/q-1.
What are the key properties of 12,32-dihydroxy-25-(1-hydroxyethyl)-6,13,13,17,33,33,37-heptamethyl-4,7,19,21,24,28,38,39,40,41-decaoxa-20-boranuidaoctacyclo[18.17.1.11,34.12,20.15,8.114,18.018,22.027,29]dotetracontane-3,23-dione?
12,32-dihydroxy-25-(1-hydroxyethyl)-6,13,13,17,33,33,37-heptamethyl-4,7,19,21,24,28,38,39,40,41-decaoxa-20-boranuidaoctacyclo[18.17.1.11,34.12,20.15,8.114,18.018,22.027,29]dotetracontane-3,23-dione has a molecular weight of 795.75 g/mol, XLogP of 3.57, 1 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 12,32-dihydroxy-25-(1-hydroxyethyl)-6,13,13,17,33,33,37-heptamethyl-4,7,19,21,24,28,38,39,40,41-decaoxa-20-boranuidaoctacyclo[18.17.1.11,34.12,20.15,8.114,18.018,22.027,29]dotetracontane-3,23-dione is sourced from PubChem (CID 51050627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).