11-[(7Z,13Z,19Z,25S,29S)-29-hydroxy-3,15,17,21,23-pentamethoxy-5,12,18,24-tetramethyl-9,27-dioxo-10,26-dioxabicyclo[23.3.1]nonacosa-1(28),7,13,19-tetraen-11-yl]-4,10-dimethoxy-5,9-dimethyl-6-oxododecanoic acid

C52H86O15 — CID 100994212

IUPAC11-[(7Z,13Z,19Z,25S,29S)-29-hydroxy-3,15,17,21,23-pentamethoxy-5,12,18,24-tetramethyl-9,27-dioxo-10,26-dioxabicyclo[23.3.1]nonacosa-1(28),7,13,19-tetraen-11-yl]-4,10-dimethoxy-5,9-dimethyl-6-oxododecanoic acid
SMILESCOC1/C=C\C(C)C(C(C)C(OC)C(C)CCC(=O)C(C)C(CCC(=O)O)OC)OC(=O)/C=C\CC(C)CC(OC)CC2=CC(=O)O[C@@H](C(C)C(OC)CC(OC)/C=C\C(C)C(OC)C1)[C@H]2O
InChIInChI=1S/C52H86O15/c1-31-16-15-17-47(56)66-51(37(7)50(65-14)33(3)20-23-42(53)35(5)43(62-11)24-25-46(54)55)34(4)19-22-39(59-8)29-44(63-12)32(2)18-21-40(60-9)30-45(64-13)36(6)52-49(58)38(28-48(57)67-52)27-41(26-31)61-10/h15,17-19,21-22,28,31-37,39-41,43-45,49-52,58H,16,20,23-27,29-30H2,1-14H3,(H,54,55)/b17-15-,21-18-,22-19-/t31?,32?,33?,34?,35?,36?,37?,39?,40?,41?,43?,44?,45?,49-,50?,51?,52-/m0/s1
InChIKeyGSVHKMCGOSEIPY-NSHJDPMISA-N
MW951.24 g/mol
LogP7.52
Rot. Bonds18

About 11-[(7Z,13Z,19Z,25S,29S)-29-hydroxy-3,15,17,21,23-pentamethoxy-5,12,18,24-tetramethyl-9,27-dioxo-10,26-dioxabicyclo[23.3.1]nonacosa-1(28),7,13,19-tetraen-11-yl]-4,10-dimethoxy-5,9-dimethyl-6-oxododecanoic acid

11-[(7Z,13Z,19Z,25S,29S)-29-hydroxy-3,15,17,21,23-pentamethoxy-5,12,18,24-tetramethyl-9,27-dioxo-10,26-dioxabicyclo[23.3.1]nonacosa-1(28),7,13,19-tetraen-11-yl]-4,10-dimethoxy-5,9-dimethyl-6-oxododecanoic acid (PubChem CID 100994212) has the molecular formula C52H86O15 and a molecular weight of 951.24 g/mol. Its IUPAC name is 11-[(7Z,13Z,19Z,25S,29S)-29-hydroxy-3,15,17,21,23-pentamethoxy-5,12,18,24-tetramethyl-9,27-dioxo-10,26-dioxabicyclo[23.3.1]nonacosa-1(28),7,13,19-tetraen-11-yl]-4,10-dimethoxy-5,9-dimethyl-6-oxododecanoic acid.

Molecular Properties

Compound Name11-[(7Z,13Z,19Z,25S,29S)-29-hydroxy-3,15,17,21,23-pentamethoxy-5,12,18,24-tetramethyl-9,27-dioxo-10,26-dioxabicyclo[23.3.1]nonacosa-1(28),7,13,19-tetraen-11-yl]-4,10-dimethoxy-5,9-dimethyl-6-oxododecanoic acid
PubChem CID100994212
Molecular FormulaC52H86O15
Molecular Weight951.24 g/mol
Exact Mass950.60
IUPAC Name11-[(7Z,13Z,19Z,25S,29S)-29-hydroxy-3,15,17,21,23-pentamethoxy-5,12,18,24-tetramethyl-9,27-dioxo-10,26-dioxabicyclo[23.3.1]nonacosa-1(28),7,13,19-tetraen-11-yl]-4,10-dimethoxy-5,9-dimethyl-6-oxododecanoic acid
SMILESCOC1/C=C\C(C)C(C(C)C(OC)C(C)CCC(=O)C(C)C(CCC(=O)O)OC)OC(=O)/C=C\CC(C)CC(OC)CC2=CC(=O)O[C@@H](C(C)C(OC)CC(OC)/C=C\C(C)C(OC)C1)[C@H]2O
InChIInChI=1S/C52H86O15/c1-31-16-15-17-47(56)66-51(37(7)50(65-14)33(3)20-23-42(53)35(5)43(62-11)24-25-46(54)55)34(4)19-22-39(59-8)29-44(63-12)32(2)18-21-40(60-9)30-45(64-13)36(6)52-49(58)38(28-48(57)67-52)27-41(26-31)61-10/h15,17-19,21-22,28,31-37,39-41,43-45,49-52,58H,16,20,23-27,29-30H2,1-14H3,(H,54,55)/b17-15-,21-18-,22-19-/t31?,32?,33?,34?,35?,36?,37?,39?,40?,41?,43?,44?,45?,49-,50?,51?,52-/m0/s1
InChIKeyGSVHKMCGOSEIPY-NSHJDPMISA-N
XLogP7.52
TPSA191.81 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds18
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500951.24
LogP ≤ 57.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 11-[(7Z,13Z,19Z,25S,29S)-29-hydroxy-3,15,17,21,23-pentamethoxy-5,12,18,24-tetramethyl-9,27-dioxo-10,26-dioxabicyclo[23.3.1]nonacosa-1(28),7,13,19-tetraen-11-yl]-4,10-dimethoxy-5,9-dimethyl-6-oxododecanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 11-[(7Z,13Z,19Z,25S,29S)-29-hydroxy-3,15,17,21,23-pentamethoxy-5,12,18,24-tetramethyl-9,27-dioxo-10,26-dioxabicyclo[23.3.1]nonacosa-1(28),7,13,19-tetraen-11-yl]-4,10-dimethoxy-5,9-dimethyl-6-oxododecanoic acid?
The IUPAC name of 11-[(7Z,13Z,19Z,25S,29S)-29-hydroxy-3,15,17,21,23-pentamethoxy-5,12,18,24-tetramethyl-9,27-dioxo-10,26-dioxabicyclo[23.3.1]nonacosa-1(28),7,13,19-tetraen-11-yl]-4,10-dimethoxy-5,9-dimethyl-6-oxododecanoic acid (CID 100994212) is 11-[(7Z,13Z,19Z,25S,29S)-29-hydroxy-3,15,17,21,23-pentamethoxy-5,12,18,24-tetramethyl-9,27-dioxo-10,26-dioxabicyclo[23.3.1]nonacosa-1(28),7,13,19-tetraen-11-yl]-4,10-dimethoxy-5,9-dimethyl-6-oxododecanoic acid.
What is the SMILES notation for 11-[(7Z,13Z,19Z,25S,29S)-29-hydroxy-3,15,17,21,23-pentamethoxy-5,12,18,24-tetramethyl-9,27-dioxo-10,26-dioxabicyclo[23.3.1]nonacosa-1(28),7,13,19-tetraen-11-yl]-4,10-dimethoxy-5,9-dimethyl-6-oxododecanoic acid?
The canonical SMILES for 11-[(7Z,13Z,19Z,25S,29S)-29-hydroxy-3,15,17,21,23-pentamethoxy-5,12,18,24-tetramethyl-9,27-dioxo-10,26-dioxabicyclo[23.3.1]nonacosa-1(28),7,13,19-tetraen-11-yl]-4,10-dimethoxy-5,9-dimethyl-6-oxododecanoic acid is COC1/C=C\C(C)C(C(C)C(OC)C(C)CCC(=O)C(C)C(CCC(=O)O)OC)OC(=O)/C=C\CC(C)CC(OC)CC2=CC(=O)O[C@@H](C(C)C(OC)CC(OC)/C=C\C(C)C(OC)C1)[C@H]2O.
What is the InChIKey of 11-[(7Z,13Z,19Z,25S,29S)-29-hydroxy-3,15,17,21,23-pentamethoxy-5,12,18,24-tetramethyl-9,27-dioxo-10,26-dioxabicyclo[23.3.1]nonacosa-1(28),7,13,19-tetraen-11-yl]-4,10-dimethoxy-5,9-dimethyl-6-oxododecanoic acid?
The InChIKey is GSVHKMCGOSEIPY-NSHJDPMISA-N. The full InChI is InChI=1S/C52H86O15/c1-31-16-15-17-47(56)66-51(37(7)50(65-14)33(3)20-23-42(53)35(5)43(62-11)24-25-46(54)55)34(4)19-22-39(59-8)29-44(63-12)32(2)18-21-40(60-9)30-45(64-13)36(6)52-49(58)38(28-48(57)67-52)27-41(26-31)61-10/h15,17-19,21-22,28,31-37,39-41,43-45,49-52,58H,16,20,23-27,29-30H2,1-14H3,(H,54,55)/b17-15-,21-18-,22-19-/t31?,32?,33?,34?,35?,36?,37?,39?,40?,41?,43?,44?,45?,49-,50?,51?,52-/m0/s1.
What are the key properties of 11-[(7Z,13Z,19Z,25S,29S)-29-hydroxy-3,15,17,21,23-pentamethoxy-5,12,18,24-tetramethyl-9,27-dioxo-10,26-dioxabicyclo[23.3.1]nonacosa-1(28),7,13,19-tetraen-11-yl]-4,10-dimethoxy-5,9-dimethyl-6-oxododecanoic acid?
11-[(7Z,13Z,19Z,25S,29S)-29-hydroxy-3,15,17,21,23-pentamethoxy-5,12,18,24-tetramethyl-9,27-dioxo-10,26-dioxabicyclo[23.3.1]nonacosa-1(28),7,13,19-tetraen-11-yl]-4,10-dimethoxy-5,9-dimethyl-6-oxododecanoic acid has a molecular weight of 951.24 g/mol, XLogP of 7.52, 18 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[(7Z,13Z,19Z,25S,29S)-29-hydroxy-3,15,17,21,23-pentamethoxy-5,12,18,24-tetramethyl-9,27-dioxo-10,26-dioxabicyclo[23.3.1]nonacosa-1(28),7,13,19-tetraen-11-yl]-4,10-dimethoxy-5,9-dimethyl-6-oxododecanoic acid is sourced from PubChem (CID 100994212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).