(1R,5S,7Z,11S,15S,18R,19R,26S,28Z,32S,36S,39R)-5,26-diethyl-11,32-dihydroxy-14,14,18,35,35,39-hexamethyl-4,20,22,25,40,41,42,43-octaoxa-21-boranuidahexacyclo[19.18.1.11,36.12,21.115,19.019,23]tritetraconta-7,28-diene-3,13,24,34-tetrone

C44H68BO14- — CID 139586827

IUPAC(1R,5S,7Z,11S,15S,18R,19R,26S,28Z,32S,36S,39R)-5,26-diethyl-11,32-dihydroxy-14,14,18,35,35,39-hexamethyl-4,20,22,25,40,41,42,43-octaoxa-21-boranuidahexacyclo[19.18.1.11,36.12,21.115,19.019,23]tritetraconta-7,28-diene-3,13,24,34-tetrone
SMILESCC[C@H]1C/C=C\CC[C@H](O)CC(=O)C(C)(C)[C@@H]2CC[C@@H](C)[C@]3(O2)O[B-]24OC(C(=O)O1)[C@@]1(O[C@@H](CC[C@H]1C)C(C)(C)C(=O)C[C@@H](O)CC/C=C\C[C@H](CC)OC(=O)C3O2)O4
InChIInChI=1S/C44H68BO14/c1-9-31-19-15-11-13-17-29(46)25-33(48)42(7,8)36-24-22-28(4)44(55-36)38-40(51)53-32(10-2)20-16-12-14-18-30(47)26-34(49)41(5,6)35-23-21-27(3)43(54-35)37(39(50)52-31)56-45(57-38,58-43)59-44/h11-12,15-16,27-32,35-38,46-47H,9-10,13-14,17-26H2,1-8H3/q-1/b15-11-,16-12-/t27-,28-,29+,30+,31+,32+,35+,36+,37?,38?,43+,44+,45?/m1/s1
InChIKeyBGRNGNLBUCICNR-RJJDCBJOSA-N
MW831.83 g/mol
LogP6.09
Rot. Bonds2

About (1R,5S,7Z,11S,15S,18R,19R,26S,28Z,32S,36S,39R)-5,26-diethyl-11,32-dihydroxy-14,14,18,35,35,39-hexamethyl-4,20,22,25,40,41,42,43-octaoxa-21-boranuidahexacyclo[19.18.1.11,36.12,21.115,19.019,23]tritetraconta-7,28-diene-3,13,24,34-tetrone

(1R,5S,7Z,11S,15S,18R,19R,26S,28Z,32S,36S,39R)-5,26-diethyl-11,32-dihydroxy-14,14,18,35,35,39-hexamethyl-4,20,22,25,40,41,42,43-octaoxa-21-boranuidahexacyclo[19.18.1.11,36.12,21.115,19.019,23]tritetraconta-7,28-diene-3,13,24,34-tetrone (PubChem CID 139586827) has the molecular formula C44H68BO14- and a molecular weight of 831.83 g/mol. Its IUPAC name is (1R,5S,7Z,11S,15S,18R,19R,26S,28Z,32S,36S,39R)-5,26-diethyl-11,32-dihydroxy-14,14,18,35,35,39-hexamethyl-4,20,22,25,40,41,42,43-octaoxa-21-boranuidahexacyclo[19.18.1.11,36.12,21.115,19.019,23]tritetraconta-7,28-diene-3,13,24,34-tetrone.

Molecular Properties

Compound Name(1R,5S,7Z,11S,15S,18R,19R,26S,28Z,32S,36S,39R)-5,26-diethyl-11,32-dihydroxy-14,14,18,35,35,39-hexamethyl-4,20,22,25,40,41,42,43-octaoxa-21-boranuidahexacyclo[19.18.1.11,36.12,21.115,19.019,23]tritetraconta-7,28-diene-3,13,24,34-tetrone
PubChem CID139586827
Molecular FormulaC44H68BO14-
Molecular Weight831.83 g/mol
Exact Mass831.47
IUPAC Name(1R,5S,7Z,11S,15S,18R,19R,26S,28Z,32S,36S,39R)-5,26-diethyl-11,32-dihydroxy-14,14,18,35,35,39-hexamethyl-4,20,22,25,40,41,42,43-octaoxa-21-boranuidahexacyclo[19.18.1.11,36.12,21.115,19.019,23]tritetraconta-7,28-diene-3,13,24,34-tetrone
SMILESCC[C@H]1C/C=C\CC[C@H](O)CC(=O)C(C)(C)[C@@H]2CC[C@@H](C)[C@]3(O2)O[B-]24OC(C(=O)O1)[C@@]1(O[C@@H](CC[C@H]1C)C(C)(C)C(=O)C[C@@H](O)CC/C=C\C[C@H](CC)OC(=O)C3O2)O4
InChIInChI=1S/C44H68BO14/c1-9-31-19-15-11-13-17-29(46)25-33(48)42(7,8)36-24-22-28(4)44(55-36)38-40(51)53-32(10-2)20-16-12-14-18-30(47)26-34(49)41(5,6)35-23-21-27(3)43(54-35)37(39(50)52-31)56-45(57-38,58-43)59-44/h11-12,15-16,27-32,35-38,46-47H,9-10,13-14,17-26H2,1-8H3/q-1/b15-11-,16-12-/t27-,28-,29+,30+,31+,32+,35+,36+,37?,38?,43+,44+,45?/m1/s1
InChIKeyBGRNGNLBUCICNR-RJJDCBJOSA-N
XLogP6.09
TPSA182.58 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds2
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500831.83
LogP ≤ 56.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze (1R,5S,7Z,11S,15S,18R,19R,26S,28Z,32S,36S,39R)-5,26-diethyl-11,32-dihydroxy-14,14,18,35,35,39-hexamethyl-4,20,22,25,40,41,42,43-octaoxa-21-boranuidahexacyclo[19.18.1.11,36.12,21.115,19.019,23]tritetraconta-7,28-diene-3,13,24,34-tetrone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,5S,7Z,11S,15S,18R,19R,26S,28Z,32S,36S,39R)-5,26-diethyl-11,32-dihydroxy-14,14,18,35,35,39-hexamethyl-4,20,22,25,40,41,42,43-octaoxa-21-boranuidahexacyclo[19.18.1.11,36.12,21.115,19.019,23]tritetraconta-7,28-diene-3,13,24,34-tetrone?
The IUPAC name of (1R,5S,7Z,11S,15S,18R,19R,26S,28Z,32S,36S,39R)-5,26-diethyl-11,32-dihydroxy-14,14,18,35,35,39-hexamethyl-4,20,22,25,40,41,42,43-octaoxa-21-boranuidahexacyclo[19.18.1.11,36.12,21.115,19.019,23]tritetraconta-7,28-diene-3,13,24,34-tetrone (CID 139586827) is (1R,5S,7Z,11S,15S,18R,19R,26S,28Z,32S,36S,39R)-5,26-diethyl-11,32-dihydroxy-14,14,18,35,35,39-hexamethyl-4,20,22,25,40,41,42,43-octaoxa-21-boranuidahexacyclo[19.18.1.11,36.12,21.115,19.019,23]tritetraconta-7,28-diene-3,13,24,34-tetrone.
What is the SMILES notation for (1R,5S,7Z,11S,15S,18R,19R,26S,28Z,32S,36S,39R)-5,26-diethyl-11,32-dihydroxy-14,14,18,35,35,39-hexamethyl-4,20,22,25,40,41,42,43-octaoxa-21-boranuidahexacyclo[19.18.1.11,36.12,21.115,19.019,23]tritetraconta-7,28-diene-3,13,24,34-tetrone?
The canonical SMILES for (1R,5S,7Z,11S,15S,18R,19R,26S,28Z,32S,36S,39R)-5,26-diethyl-11,32-dihydroxy-14,14,18,35,35,39-hexamethyl-4,20,22,25,40,41,42,43-octaoxa-21-boranuidahexacyclo[19.18.1.11,36.12,21.115,19.019,23]tritetraconta-7,28-diene-3,13,24,34-tetrone is CC[C@H]1C/C=C\CC[C@H](O)CC(=O)C(C)(C)[C@@H]2CC[C@@H](C)[C@]3(O2)O[B-]24OC(C(=O)O1)[C@@]1(O[C@@H](CC[C@H]1C)C(C)(C)C(=O)C[C@@H](O)CC/C=C\C[C@H](CC)OC(=O)C3O2)O4.
What is the InChIKey of (1R,5S,7Z,11S,15S,18R,19R,26S,28Z,32S,36S,39R)-5,26-diethyl-11,32-dihydroxy-14,14,18,35,35,39-hexamethyl-4,20,22,25,40,41,42,43-octaoxa-21-boranuidahexacyclo[19.18.1.11,36.12,21.115,19.019,23]tritetraconta-7,28-diene-3,13,24,34-tetrone?
The InChIKey is BGRNGNLBUCICNR-RJJDCBJOSA-N. The full InChI is InChI=1S/C44H68BO14/c1-9-31-19-15-11-13-17-29(46)25-33(48)42(7,8)36-24-22-28(4)44(55-36)38-40(51)53-32(10-2)20-16-12-14-18-30(47)26-34(49)41(5,6)35-23-21-27(3)43(54-35)37(39(50)52-31)56-45(57-38,58-43)59-44/h11-12,15-16,27-32,35-38,46-47H,9-10,13-14,17-26H2,1-8H3/q-1/b15-11-,16-12-/t27-,28-,29+,30+,31+,32+,35+,36+,37?,38?,43+,44+,45?/m1/s1.
What are the key properties of (1R,5S,7Z,11S,15S,18R,19R,26S,28Z,32S,36S,39R)-5,26-diethyl-11,32-dihydroxy-14,14,18,35,35,39-hexamethyl-4,20,22,25,40,41,42,43-octaoxa-21-boranuidahexacyclo[19.18.1.11,36.12,21.115,19.019,23]tritetraconta-7,28-diene-3,13,24,34-tetrone?
(1R,5S,7Z,11S,15S,18R,19R,26S,28Z,32S,36S,39R)-5,26-diethyl-11,32-dihydroxy-14,14,18,35,35,39-hexamethyl-4,20,22,25,40,41,42,43-octaoxa-21-boranuidahexacyclo[19.18.1.11,36.12,21.115,19.019,23]tritetraconta-7,28-diene-3,13,24,34-tetrone has a molecular weight of 831.83 g/mol, XLogP of 6.09, 2 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S,7Z,11S,15S,18R,19R,26S,28Z,32S,36S,39R)-5,26-diethyl-11,32-dihydroxy-14,14,18,35,35,39-hexamethyl-4,20,22,25,40,41,42,43-octaoxa-21-boranuidahexacyclo[19.18.1.11,36.12,21.115,19.019,23]tritetraconta-7,28-diene-3,13,24,34-tetrone is sourced from PubChem (CID 139586827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).