[(1R)-1-[(1R,2R,5S,7Z,11S,13S,16R,17R,21R,24S,25R,27R,31R,33S,36R)-11,31-dihydroxy-12,12,16,25,32,32,36-heptamethyl-3,22-dioxo-4,18,20,23,26,37,38,40,41-nonaoxa-19-boranuidaheptacyclo[17.17.1.11,33.12,19.113,17.124,27.017,21]hentetracont-7-en-5-yl]ethyl] acetate

C42H66BO15- — CID 51050733

IUPAC[(1R)-1-[(1R,2R,5S,7Z,11S,13S,16R,17R,21R,24S,25R,27R,31R,33S,36R)-11,31-dihydroxy-12,12,16,25,32,32,36-heptamethyl-3,22-dioxo-4,18,20,23,26,37,38,40,41-nonaoxa-19-boranuidaheptacyclo[17.17.1.11,33.12,19.113,17.124,27.017,21]hentetracont-7-en-5-yl]ethyl] acetate
SMILESCC(=O)O[C@H](C)[C@@H]1C/C=C/CC[C@H](O)C(C)(C)[C@@H]2CC[C@@H](C)[C@]3(O2)O[B-]24O[C@@H](C(=O)O1)[C@@]1(O[C@@H](CC[C@H]1C)C(C)(C)[C@H](O)CCC[C@@H]1C[C@H](OC(=O)[C@@H]3O2)[C@@H](C)O1)O4
InChIInChI=1S/C42H66BO15/c1-23-19-21-34-40(8,9)32(46)17-13-14-28-22-30(26(4)50-28)52-38(48)36-42-24(2)18-20-33(53-42)39(6,7)31(45)16-12-10-11-15-29(25(3)49-27(5)44)51-37(47)35-41(23,54-34)57-43(55-35,56-36)58-42/h10-11,23-26,28-36,45-46H,12-22H2,1-9H3/q-1/b11-10+/t23-,24-,25-,26-,28-,29+,30+,31+,32-,33+,34+,35+,36+,41+,42+,43?/m1/s1
InChIKeyXGNAJCRNFUZHEE-XOAZCQEWSA-N
MW821.79 g/mol
LogP4.93
Rot. Bonds2

About [(1R)-1-[(1R,2R,5S,7Z,11S,13S,16R,17R,21R,24S,25R,27R,31R,33S,36R)-11,31-dihydroxy-12,12,16,25,32,32,36-heptamethyl-3,22-dioxo-4,18,20,23,26,37,38,40,41-nonaoxa-19-boranuidaheptacyclo[17.17.1.11,33.12,19.113,17.124,27.017,21]hentetracont-7-en-5-yl]ethyl] acetate

[(1R)-1-[(1R,2R,5S,7Z,11S,13S,16R,17R,21R,24S,25R,27R,31R,33S,36R)-11,31-dihydroxy-12,12,16,25,32,32,36-heptamethyl-3,22-dioxo-4,18,20,23,26,37,38,40,41-nonaoxa-19-boranuidaheptacyclo[17.17.1.11,33.12,19.113,17.124,27.017,21]hentetracont-7-en-5-yl]ethyl] acetate (PubChem CID 51050733) has the molecular formula C42H66BO15- and a molecular weight of 821.79 g/mol. Its IUPAC name is [(1R)-1-[(1R,2R,5S,7Z,11S,13S,16R,17R,21R,24S,25R,27R,31R,33S,36R)-11,31-dihydroxy-12,12,16,25,32,32,36-heptamethyl-3,22-dioxo-4,18,20,23,26,37,38,40,41-nonaoxa-19-boranuidaheptacyclo[17.17.1.11,33.12,19.113,17.124,27.017,21]hentetracont-7-en-5-yl]ethyl] acetate.

Molecular Properties

Compound Name[(1R)-1-[(1R,2R,5S,7Z,11S,13S,16R,17R,21R,24S,25R,27R,31R,33S,36R)-11,31-dihydroxy-12,12,16,25,32,32,36-heptamethyl-3,22-dioxo-4,18,20,23,26,37,38,40,41-nonaoxa-19-boranuidaheptacyclo[17.17.1.11,33.12,19.113,17.124,27.017,21]hentetracont-7-en-5-yl]ethyl] acetate
PubChem CID51050733
Molecular FormulaC42H66BO15-
Molecular Weight821.79 g/mol
Exact Mass821.45
IUPAC Name[(1R)-1-[(1R,2R,5S,7Z,11S,13S,16R,17R,21R,24S,25R,27R,31R,33S,36R)-11,31-dihydroxy-12,12,16,25,32,32,36-heptamethyl-3,22-dioxo-4,18,20,23,26,37,38,40,41-nonaoxa-19-boranuidaheptacyclo[17.17.1.11,33.12,19.113,17.124,27.017,21]hentetracont-7-en-5-yl]ethyl] acetate
SMILESCC(=O)O[C@H](C)[C@@H]1C/C=C/CC[C@H](O)C(C)(C)[C@@H]2CC[C@@H](C)[C@]3(O2)O[B-]24O[C@@H](C(=O)O1)[C@@]1(O[C@@H](CC[C@H]1C)C(C)(C)[C@H](O)CCC[C@@H]1C[C@H](OC(=O)[C@@H]3O2)[C@@H](C)O1)O4
InChIInChI=1S/C42H66BO15/c1-23-19-21-34-40(8,9)32(46)17-13-14-28-22-30(26(4)50-28)52-38(48)36-42-24(2)18-20-33(53-42)39(6,7)31(45)16-12-10-11-15-29(25(3)49-27(5)44)51-37(47)35-41(23,54-34)57-43(55-35,56-36)58-42/h10-11,23-26,28-36,45-46H,12-22H2,1-9H3/q-1/b11-10+/t23-,24-,25-,26-,28-,29+,30+,31+,32-,33+,34+,35+,36+,41+,42+,43?/m1/s1
InChIKeyXGNAJCRNFUZHEE-XOAZCQEWSA-N
XLogP4.93
TPSA183.97 Ų
H-Bond Donors2
H-Bond Acceptors15
Rotatable Bonds2
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500821.79
LogP ≤ 54.93
H-Bond Donors ≤ 52
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 [(1R)-1-[(1R,2R,5S,7Z,11S,13S,16R,17R,21R,24S,25R,27R,31R,33S,36R)-11,31-dihydroxy-12,12,16,25,32,32,36-heptamethyl-3,22-dioxo-4,18,20,23,26,37,38,40,41-nonaoxa-19-boranuidaheptacyclo[17.17.1.11,33.12,19.113,17.124,27.017,21]hentetracont-7-en-5-yl]ethyl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R)-1-[(1R,2R,5S,7Z,11S,13S,16R,17R,21R,24S,25R,27R,31R,33S,36R)-11,31-dihydroxy-12,12,16,25,32,32,36-heptamethyl-3,22-dioxo-4,18,20,23,26,37,38,40,41-nonaoxa-19-boranuidaheptacyclo[17.17.1.11,33.12,19.113,17.124,27.017,21]hentetracont-7-en-5-yl]ethyl] acetate?
The IUPAC name of [(1R)-1-[(1R,2R,5S,7Z,11S,13S,16R,17R,21R,24S,25R,27R,31R,33S,36R)-11,31-dihydroxy-12,12,16,25,32,32,36-heptamethyl-3,22-dioxo-4,18,20,23,26,37,38,40,41-nonaoxa-19-boranuidaheptacyclo[17.17.1.11,33.12,19.113,17.124,27.017,21]hentetracont-7-en-5-yl]ethyl] acetate (CID 51050733) is [(1R)-1-[(1R,2R,5S,7Z,11S,13S,16R,17R,21R,24S,25R,27R,31R,33S,36R)-11,31-dihydroxy-12,12,16,25,32,32,36-heptamethyl-3,22-dioxo-4,18,20,23,26,37,38,40,41-nonaoxa-19-boranuidaheptacyclo[17.17.1.11,33.12,19.113,17.124,27.017,21]hentetracont-7-en-5-yl]ethyl] acetate.
What is the SMILES notation for [(1R)-1-[(1R,2R,5S,7Z,11S,13S,16R,17R,21R,24S,25R,27R,31R,33S,36R)-11,31-dihydroxy-12,12,16,25,32,32,36-heptamethyl-3,22-dioxo-4,18,20,23,26,37,38,40,41-nonaoxa-19-boranuidaheptacyclo[17.17.1.11,33.12,19.113,17.124,27.017,21]hentetracont-7-en-5-yl]ethyl] acetate?
The canonical SMILES for [(1R)-1-[(1R,2R,5S,7Z,11S,13S,16R,17R,21R,24S,25R,27R,31R,33S,36R)-11,31-dihydroxy-12,12,16,25,32,32,36-heptamethyl-3,22-dioxo-4,18,20,23,26,37,38,40,41-nonaoxa-19-boranuidaheptacyclo[17.17.1.11,33.12,19.113,17.124,27.017,21]hentetracont-7-en-5-yl]ethyl] acetate is CC(=O)O[C@H](C)[C@@H]1C/C=C/CC[C@H](O)C(C)(C)[C@@H]2CC[C@@H](C)[C@]3(O2)O[B-]24O[C@@H](C(=O)O1)[C@@]1(O[C@@H](CC[C@H]1C)C(C)(C)[C@H](O)CCC[C@@H]1C[C@H](OC(=O)[C@@H]3O2)[C@@H](C)O1)O4.
What is the InChIKey of [(1R)-1-[(1R,2R,5S,7Z,11S,13S,16R,17R,21R,24S,25R,27R,31R,33S,36R)-11,31-dihydroxy-12,12,16,25,32,32,36-heptamethyl-3,22-dioxo-4,18,20,23,26,37,38,40,41-nonaoxa-19-boranuidaheptacyclo[17.17.1.11,33.12,19.113,17.124,27.017,21]hentetracont-7-en-5-yl]ethyl] acetate?
The InChIKey is XGNAJCRNFUZHEE-XOAZCQEWSA-N. The full InChI is InChI=1S/C42H66BO15/c1-23-19-21-34-40(8,9)32(46)17-13-14-28-22-30(26(4)50-28)52-38(48)36-42-24(2)18-20-33(53-42)39(6,7)31(45)16-12-10-11-15-29(25(3)49-27(5)44)51-37(47)35-41(23,54-34)57-43(55-35,56-36)58-42/h10-11,23-26,28-36,45-46H,12-22H2,1-9H3/q-1/b11-10+/t23-,24-,25-,26-,28-,29+,30+,31+,32-,33+,34+,35+,36+,41+,42+,43?/m1/s1.
What are the key properties of [(1R)-1-[(1R,2R,5S,7Z,11S,13S,16R,17R,21R,24S,25R,27R,31R,33S,36R)-11,31-dihydroxy-12,12,16,25,32,32,36-heptamethyl-3,22-dioxo-4,18,20,23,26,37,38,40,41-nonaoxa-19-boranuidaheptacyclo[17.17.1.11,33.12,19.113,17.124,27.017,21]hentetracont-7-en-5-yl]ethyl] acetate?
[(1R)-1-[(1R,2R,5S,7Z,11S,13S,16R,17R,21R,24S,25R,27R,31R,33S,36R)-11,31-dihydroxy-12,12,16,25,32,32,36-heptamethyl-3,22-dioxo-4,18,20,23,26,37,38,40,41-nonaoxa-19-boranuidaheptacyclo[17.17.1.11,33.12,19.113,17.124,27.017,21]hentetracont-7-en-5-yl]ethyl] acetate has a molecular weight of 821.79 g/mol, XLogP of 4.93, 2 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-[(1R,2R,5S,7Z,11S,13S,16R,17R,21R,24S,25R,27R,31R,33S,36R)-11,31-dihydroxy-12,12,16,25,32,32,36-heptamethyl-3,22-dioxo-4,18,20,23,26,37,38,40,41-nonaoxa-19-boranuidaheptacyclo[17.17.1.11,33.12,19.113,17.124,27.017,21]hentetracont-7-en-5-yl]ethyl] acetate is sourced from PubChem (CID 51050733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).