benzoic acid;(10'E,14'E,16'E)-21',24'-dihydroxy-12'-[4-methoxy-5-[4-methoxy-6-methyl-5-(methylamino)oxan-2-yl]oxy-6-methyloxan-2-yl]oxy-3,11',13',22'-tetramethyl-2-propan-2-ylspiro[2,3-dihydropyran-6,6'-3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene]-2'-one

C55H79NO15 — CID 10170305

IUPACbenzoic acid;(10'E,14'E,16'E)-21',24'-dihydroxy-12'-[4-methoxy-5-[4-methoxy-6-methyl-5-(methylamino)oxan-2-yl]oxy-6-methyloxan-2-yl]oxy-3,11',13',22'-tetramethyl-2-propan-2-ylspiro[2,3-dihydropyran-6,6'-3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene]-2'-one
SMILESCNC1C(C)OC(OC2C(C)OC(OC3/C(C)=C/CC4CC(CC5(C=CC(C)C(C(C)C)O5)O4)OC(=O)C4C=C(C)C(O)C5OC/C(=C\C=C\C3C)C45O)CC2OC)CC1OC.O=C(O)c1ccccc1
InChIInChI=1S/C48H73NO13.C7H6O2/c1-25(2)42-28(5)17-18-47(62-42)23-34-20-33(61-47)16-15-27(4)43(26(3)13-12-14-32-24-55-45-41(50)29(6)19-35(46(51)58-34)48(32,45)52)59-39-22-37(54-11)44(31(8)57-39)60-38-21-36(53-10)40(49-9)30(7)56-38;8-7(9)6-4-2-1-3-5-6/h12-15,17-19,25-26,28,30-31,33-45,49-50,52H,16,20-24H2,1-11H3;1-5H,(H,8,9)/b13-12+,27-15+,32-14+;
InChIKeyISGYOHXFFCGHKT-QMIIMYDVSA-N
MW994.23 g/mol
LogP6.60
Rot. Bonds9

About benzoic acid;(10'E,14'E,16'E)-21',24'-dihydroxy-12'-[4-methoxy-5-[4-methoxy-6-methyl-5-(methylamino)oxan-2-yl]oxy-6-methyloxan-2-yl]oxy-3,11',13',22'-tetramethyl-2-propan-2-ylspiro[2,3-dihydropyran-6,6'-3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene]-2'-one

benzoic acid;(10'E,14'E,16'E)-21',24'-dihydroxy-12'-[4-methoxy-5-[4-methoxy-6-methyl-5-(methylamino)oxan-2-yl]oxy-6-methyloxan-2-yl]oxy-3,11',13',22'-tetramethyl-2-propan-2-ylspiro[2,3-dihydropyran-6,6'-3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene]-2'-one (PubChem CID 10170305) has the molecular formula C55H79NO15 and a molecular weight of 994.23 g/mol. Its IUPAC name is benzoic acid;(10'E,14'E,16'E)-21',24'-dihydroxy-12'-[4-methoxy-5-[4-methoxy-6-methyl-5-(methylamino)oxan-2-yl]oxy-6-methyloxan-2-yl]oxy-3,11',13',22'-tetramethyl-2-propan-2-ylspiro[2,3-dihydropyran-6,6'-3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene]-2'-one.

Molecular Properties

Compound Namebenzoic acid;(10'E,14'E,16'E)-21',24'-dihydroxy-12'-[4-methoxy-5-[4-methoxy-6-methyl-5-(methylamino)oxan-2-yl]oxy-6-methyloxan-2-yl]oxy-3,11',13',22'-tetramethyl-2-propan-2-ylspiro[2,3-dihydropyran-6,6'-3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene]-2'-one
PubChem CID10170305
Molecular FormulaC55H79NO15
Molecular Weight994.23 g/mol
Exact Mass993.54
IUPAC Namebenzoic acid;(10'E,14'E,16'E)-21',24'-dihydroxy-12'-[4-methoxy-5-[4-methoxy-6-methyl-5-(methylamino)oxan-2-yl]oxy-6-methyloxan-2-yl]oxy-3,11',13',22'-tetramethyl-2-propan-2-ylspiro[2,3-dihydropyran-6,6'-3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene]-2'-one
SMILESCNC1C(C)OC(OC2C(C)OC(OC3/C(C)=C/CC4CC(CC5(C=CC(C)C(C(C)C)O5)O4)OC(=O)C4C=C(C)C(O)C5OC/C(=C\C=C\C3C)C45O)CC2OC)CC1OC.O=C(O)c1ccccc1
InChIInChI=1S/C48H73NO13.C7H6O2/c1-25(2)42-28(5)17-18-47(62-42)23-34-20-33(61-47)16-15-27(4)43(26(3)13-12-14-32-24-55-45-41(50)29(6)19-35(46(51)58-34)48(32,45)52)59-39-22-37(54-11)44(31(8)57-39)60-38-21-36(53-10)40(49-9)30(7)56-38;8-7(9)6-4-2-1-3-5-6/h12-15,17-19,25-26,28,30-31,33-45,49-50,52H,16,20-24H2,1-11H3;1-5H,(H,8,9)/b13-12+,27-15+,32-14+;
InChIKeyISGYOHXFFCGHKT-QMIIMYDVSA-N
XLogP6.60
TPSA199.16 Ų
H-Bond Donors4
H-Bond Acceptors15
Rotatable Bonds9
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500994.23
LogP ≤ 56.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze benzoic acid;(10'E,14'E,16'E)-21',24'-dihydroxy-12'-[4-methoxy-5-[4-methoxy-6-methyl-5-(methylamino)oxan-2-yl]oxy-6-methyloxan-2-yl]oxy-3,11',13',22'-tetramethyl-2-propan-2-ylspiro[2,3-dihydropyran-6,6'-3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene]-2'-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzoic acid;(10'E,14'E,16'E)-21',24'-dihydroxy-12'-[4-methoxy-5-[4-methoxy-6-methyl-5-(methylamino)oxan-2-yl]oxy-6-methyloxan-2-yl]oxy-3,11',13',22'-tetramethyl-2-propan-2-ylspiro[2,3-dihydropyran-6,6'-3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene]-2'-one?
The IUPAC name of benzoic acid;(10'E,14'E,16'E)-21',24'-dihydroxy-12'-[4-methoxy-5-[4-methoxy-6-methyl-5-(methylamino)oxan-2-yl]oxy-6-methyloxan-2-yl]oxy-3,11',13',22'-tetramethyl-2-propan-2-ylspiro[2,3-dihydropyran-6,6'-3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene]-2'-one (CID 10170305) is benzoic acid;(10'E,14'E,16'E)-21',24'-dihydroxy-12'-[4-methoxy-5-[4-methoxy-6-methyl-5-(methylamino)oxan-2-yl]oxy-6-methyloxan-2-yl]oxy-3,11',13',22'-tetramethyl-2-propan-2-ylspiro[2,3-dihydropyran-6,6'-3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene]-2'-one.
What is the SMILES notation for benzoic acid;(10'E,14'E,16'E)-21',24'-dihydroxy-12'-[4-methoxy-5-[4-methoxy-6-methyl-5-(methylamino)oxan-2-yl]oxy-6-methyloxan-2-yl]oxy-3,11',13',22'-tetramethyl-2-propan-2-ylspiro[2,3-dihydropyran-6,6'-3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene]-2'-one?
The canonical SMILES for benzoic acid;(10'E,14'E,16'E)-21',24'-dihydroxy-12'-[4-methoxy-5-[4-methoxy-6-methyl-5-(methylamino)oxan-2-yl]oxy-6-methyloxan-2-yl]oxy-3,11',13',22'-tetramethyl-2-propan-2-ylspiro[2,3-dihydropyran-6,6'-3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene]-2'-one is CNC1C(C)OC(OC2C(C)OC(OC3/C(C)=C/CC4CC(CC5(C=CC(C)C(C(C)C)O5)O4)OC(=O)C4C=C(C)C(O)C5OC/C(=C\C=C\C3C)C45O)CC2OC)CC1OC.O=C(O)c1ccccc1.
What is the InChIKey of benzoic acid;(10'E,14'E,16'E)-21',24'-dihydroxy-12'-[4-methoxy-5-[4-methoxy-6-methyl-5-(methylamino)oxan-2-yl]oxy-6-methyloxan-2-yl]oxy-3,11',13',22'-tetramethyl-2-propan-2-ylspiro[2,3-dihydropyran-6,6'-3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene]-2'-one?
The InChIKey is ISGYOHXFFCGHKT-QMIIMYDVSA-N. The full InChI is InChI=1S/C48H73NO13.C7H6O2/c1-25(2)42-28(5)17-18-47(62-42)23-34-20-33(61-47)16-15-27(4)43(26(3)13-12-14-32-24-55-45-41(50)29(6)19-35(46(51)58-34)48(32,45)52)59-39-22-37(54-11)44(31(8)57-39)60-38-21-36(53-10)40(49-9)30(7)56-38;8-7(9)6-4-2-1-3-5-6/h12-15,17-19,25-26,28,30-31,33-45,49-50,52H,16,20-24H2,1-11H3;1-5H,(H,8,9)/b13-12+,27-15+,32-14+;.
What are the key properties of benzoic acid;(10'E,14'E,16'E)-21',24'-dihydroxy-12'-[4-methoxy-5-[4-methoxy-6-methyl-5-(methylamino)oxan-2-yl]oxy-6-methyloxan-2-yl]oxy-3,11',13',22'-tetramethyl-2-propan-2-ylspiro[2,3-dihydropyran-6,6'-3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene]-2'-one?
benzoic acid;(10'E,14'E,16'E)-21',24'-dihydroxy-12'-[4-methoxy-5-[4-methoxy-6-methyl-5-(methylamino)oxan-2-yl]oxy-6-methyloxan-2-yl]oxy-3,11',13',22'-tetramethyl-2-propan-2-ylspiro[2,3-dihydropyran-6,6'-3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene]-2'-one has a molecular weight of 994.23 g/mol, XLogP of 6.60, 9 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for benzoic acid;(10'E,14'E,16'E)-21',24'-dihydroxy-12'-[4-methoxy-5-[4-methoxy-6-methyl-5-(methylamino)oxan-2-yl]oxy-6-methyloxan-2-yl]oxy-3,11',13',22'-tetramethyl-2-propan-2-ylspiro[2,3-dihydropyran-6,6'-3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene]-2'-one is sourced from PubChem (CID 10170305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).