[(4E,6E,14E,18E)-12,13-dihydroxy-4-methyl-2-[(E)-4-methyl-5-oxopent-3-en-2-yl]-20-oxo-1-oxacycloicosa-4,6,14,18-tetraen-11-yl] acetate;[(3E,10E,15E,17E)-20-[(3E,5E)-6-[[(2Z)-3,5-dimethylhexa-2,5-dienoyl]amino]-4-methylhexa-3,5-dien-2-yl]-9-hydroxy-18-methyl-2-oxo-12-sulfooxy-1-oxacycloicosa-3,10,15,17-tetraen-8-yl] acetate;[(3E,10E,15E,17E)-9-hydroxy-18-methyl-20-[(3E,5E)-4-methyl-6-(3-methylbut-2-enoylamino)hexa-3,5-dien-2-yl]-2-oxo-12-sulfooxy-1-oxacycloicosa-3,10,15,17-tetraen-8-yl] acetate

C99H142N2O27S2 — CID 158787755

IUPAC[(4E,6E,14E,18E)-12,13-dihydroxy-4-methyl-2-[(E)-4-methyl-5-oxopent-3-en-2-yl]-20-oxo-1-oxacycloicosa-4,6,14,18-tetraen-11-yl] acetate;[(3E,10E,15E,17E)-20-[(3E,5E)-6-[[(2Z)-3,5-dimethylhexa-2,5-dienoyl]amino]-4-methylhexa-3,5-dien-2-yl]-9-hydroxy-18-methyl-2-oxo-12-sulfooxy-1-oxacycloicosa-3,10,15,17-tetraen-8-yl] acetate;[(3E,10E,15E,17E)-9-hydroxy-18-methyl-20-[(3E,5E)-4-methyl-6-(3-methylbut-2-enoylamino)hexa-3,5-dien-2-yl]-2-oxo-12-sulfooxy-1-oxacycloicosa-3,10,15,17-tetraen-8-yl] acetate
SMILESC=C(C)C/C(C)=C\C(=O)N/C=C/C(C)=C/C(C)C1C/C(C)=C/C=C/CCC(OS(=O)(=O)O)/C=C/C(O)C(OC(C)=O)CCC/C=C/C(=O)O1.CC(=O)OC1CCC/C=C/C(=O)OC(C(C)/C=C(C)/C=C/NC(=O)C=C(C)C)C/C(C)=C/C=C/CCC(OS(=O)(=O)O)/C=C/C1O.CC(=O)OC1CCC/C=C/C=C(\C)CC(C(C)/C=C(\C)C=O)OC(=O)/C=C/CC/C=C/C(O)C1O
InChIInChI=1S/C37H53NO10S.C34H49NO10S.C28H40O7/c1-26(2)22-29(5)25-36(41)38-21-20-28(4)23-30(6)35-24-27(3)14-10-8-11-15-32(48-49(43,44)45)18-19-33(40)34(46-31(7)39)16-12-9-13-17-37(42)47-35;1-24(2)21-33(38)35-20-19-26(4)22-27(5)32-23-25(3)13-9-7-10-14-29(45-46(40,41)42)17-18-30(37)31(43-28(6)36)15-11-8-12-16-34(39)44-32;1-20-13-9-5-7-11-15-25(34-23(4)30)28(33)24(31)14-10-6-8-12-16-27(32)35-26(18-20)22(3)17-21(2)19-29/h8,10,13-14,17-21,23,25,30,32-35,40H,1,9,11-12,15-16,22,24H2,2-7H3,(H,38,41)(H,43,44,45);7,9,12-13,16-22,27,29-32,37H,8,10-11,14-15,23H2,1-6H3,(H,35,38)(H,40,41,42);5,9-10,12-14,16-17,19,22,24-26,28,31,33H,6-8,11,15,18H2,1-4H3/b10-8+,17-13+,19-18+,21-20+,27-14+,28-23+,29-25-;9-7+,16-12+,18-17+,20-19+,25-13+,26-22+;9-5+,14-10+,16-12+,20-13+,21-17+
InChIKeyIRWYXEPYKYPWFJ-QICITZKHSA-N
MW1856.35 g/mol
LogP16.30
Rot. Bonds22

About [(4E,6E,14E,18E)-12,13-dihydroxy-4-methyl-2-[(E)-4-methyl-5-oxopent-3-en-2-yl]-20-oxo-1-oxacycloicosa-4,6,14,18-tetraen-11-yl] acetate;[(3E,10E,15E,17E)-20-[(3E,5E)-6-[[(2Z)-3,5-dimethylhexa-2,5-dienoyl]amino]-4-methylhexa-3,5-dien-2-yl]-9-hydroxy-18-methyl-2-oxo-12-sulfooxy-1-oxacycloicosa-3,10,15,17-tetraen-8-yl] acetate;[(3E,10E,15E,17E)-9-hydroxy-18-methyl-20-[(3E,5E)-4-methyl-6-(3-methylbut-2-enoylamino)hexa-3,5-dien-2-yl]-2-oxo-12-sulfooxy-1-oxacycloicosa-3,10,15,17-tetraen-8-yl] acetate

[(4E,6E,14E,18E)-12,13-dihydroxy-4-methyl-2-[(E)-4-methyl-5-oxopent-3-en-2-yl]-20-oxo-1-oxacycloicosa-4,6,14,18-tetraen-11-yl] acetate;[(3E,10E,15E,17E)-20-[(3E,5E)-6-[[(2Z)-3,5-dimethylhexa-2,5-dienoyl]amino]-4-methylhexa-3,5-dien-2-yl]-9-hydroxy-18-methyl-2-oxo-12-sulfooxy-1-oxacycloicosa-3,10,15,17-tetraen-8-yl] acetate;[(3E,10E,15E,17E)-9-hydroxy-18-methyl-20-[(3E,5E)-4-methyl-6-(3-methylbut-2-enoylamino)hexa-3,5-dien-2-yl]-2-oxo-12-sulfooxy-1-oxacycloicosa-3,10,15,17-tetraen-8-yl] acetate (PubChem CID 158787755) has the molecular formula C99H142N2O27S2 and a molecular weight of 1856.35 g/mol. Its IUPAC name is [(4E,6E,14E,18E)-12,13-dihydroxy-4-methyl-2-[(E)-4-methyl-5-oxopent-3-en-2-yl]-20-oxo-1-oxacycloicosa-4,6,14,18-tetraen-11-yl] acetate;[(3E,10E,15E,17E)-20-[(3E,5E)-6-[[(2Z)-3,5-dimethylhexa-2,5-dienoyl]amino]-4-methylhexa-3,5-dien-2-yl]-9-hydroxy-18-methyl-2-oxo-12-sulfooxy-1-oxacycloicosa-3,10,15,17-tetraen-8-yl] acetate;[(3E,10E,15E,17E)-9-hydroxy-18-methyl-20-[(3E,5E)-4-methyl-6-(3-methylbut-2-enoylamino)hexa-3,5-dien-2-yl]-2-oxo-12-sulfooxy-1-oxacycloicosa-3,10,15,17-tetraen-8-yl] acetate.

Molecular Properties

Compound Name[(4E,6E,14E,18E)-12,13-dihydroxy-4-methyl-2-[(E)-4-methyl-5-oxopent-3-en-2-yl]-20-oxo-1-oxacycloicosa-4,6,14,18-tetraen-11-yl] acetate;[(3E,10E,15E,17E)-20-[(3E,5E)-6-[[(2Z)-3,5-dimethylhexa-2,5-dienoyl]amino]-4-methylhexa-3,5-dien-2-yl]-9-hydroxy-18-methyl-2-oxo-12-sulfooxy-1-oxacycloicosa-3,10,15,17-tetraen-8-yl] acetate;[(3E,10E,15E,17E)-9-hydroxy-18-methyl-20-[(3E,5E)-4-methyl-6-(3-methylbut-2-enoylamino)hexa-3,5-dien-2-yl]-2-oxo-12-sulfooxy-1-oxacycloicosa-3,10,15,17-tetraen-8-yl] acetate
PubChem CID158787755
Molecular FormulaC99H142N2O27S2
Molecular Weight1856.35 g/mol
Exact Mass1854.92
IUPAC Name[(4E,6E,14E,18E)-12,13-dihydroxy-4-methyl-2-[(E)-4-methyl-5-oxopent-3-en-2-yl]-20-oxo-1-oxacycloicosa-4,6,14,18-tetraen-11-yl] acetate;[(3E,10E,15E,17E)-20-[(3E,5E)-6-[[(2Z)-3,5-dimethylhexa-2,5-dienoyl]amino]-4-methylhexa-3,5-dien-2-yl]-9-hydroxy-18-methyl-2-oxo-12-sulfooxy-1-oxacycloicosa-3,10,15,17-tetraen-8-yl] acetate;[(3E,10E,15E,17E)-9-hydroxy-18-methyl-20-[(3E,5E)-4-methyl-6-(3-methylbut-2-enoylamino)hexa-3,5-dien-2-yl]-2-oxo-12-sulfooxy-1-oxacycloicosa-3,10,15,17-tetraen-8-yl] acetate
SMILESC=C(C)C/C(C)=C\C(=O)N/C=C/C(C)=C/C(C)C1C/C(C)=C/C=C/CCC(OS(=O)(=O)O)/C=C/C(O)C(OC(C)=O)CCC/C=C/C(=O)O1.CC(=O)OC1CCC/C=C/C(=O)OC(C(C)/C=C(C)/C=C/NC(=O)C=C(C)C)C/C(C)=C/C=C/CCC(OS(=O)(=O)O)/C=C/C1O.CC(=O)OC1CCC/C=C/C=C(\C)CC(C(C)/C=C(\C)C=O)OC(=O)/C=C/CC/C=C/C(O)C1O
InChIInChI=1S/C37H53NO10S.C34H49NO10S.C28H40O7/c1-26(2)22-29(5)25-36(41)38-21-20-28(4)23-30(6)35-24-27(3)14-10-8-11-15-32(48-49(43,44)45)18-19-33(40)34(46-31(7)39)16-12-9-13-17-37(42)47-35;1-24(2)21-33(38)35-20-19-26(4)22-27(5)32-23-25(3)13-9-7-10-14-29(45-46(40,41)42)17-18-30(37)31(43-28(6)36)15-11-8-12-16-34(39)44-32;1-20-13-9-5-7-11-15-25(34-23(4)30)28(33)24(31)14-10-6-8-12-16-27(32)35-26(18-20)22(3)17-21(2)19-29/h8,10,13-14,17-21,23,25,30,32-35,40H,1,9,11-12,15-16,22,24H2,2-7H3,(H,38,41)(H,43,44,45);7,9,12-13,16-22,27,29-32,37H,8,10-11,14-15,23H2,1-6H3,(H,35,38)(H,40,41,42);5,9-10,12-14,16-17,19,22,24-26,28,31,33H,6-8,11,15,18H2,1-4H3/b10-8+,17-13+,19-18+,21-20+,27-14+,28-23+,29-25-;9-7+,16-12+,18-17+,20-19+,25-13+,26-22+;9-5+,14-10+,16-12+,20-13+,21-17+
InChIKeyIRWYXEPYKYPWFJ-QICITZKHSA-N
XLogP16.30
TPSA441.19 Ų
H-Bond Donors8
H-Bond Acceptors25
Rotatable Bonds22
Heavy Atoms130
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001856.35
LogP ≤ 516.30
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze [(4E,6E,14E,18E)-12,13-dihydroxy-4-methyl-2-[(E)-4-methyl-5-oxopent-3-en-2-yl]-20-oxo-1-oxacycloicosa-4,6,14,18-tetraen-11-yl] acetate;[(3E,10E,15E,17E)-20-[(3E,5E)-6-[[(2Z)-3,5-dimethylhexa-2,5-dienoyl]amino]-4-methylhexa-3,5-dien-2-yl]-9-hydroxy-18-methyl-2-oxo-12-sulfooxy-1-oxacycloicosa-3,10,15,17-tetraen-8-yl] acetate;[(3E,10E,15E,17E)-9-hydroxy-18-methyl-20-[(3E,5E)-4-methyl-6-(3-methylbut-2-enoylamino)hexa-3,5-dien-2-yl]-2-oxo-12-sulfooxy-1-oxacycloicosa-3,10,15,17-tetraen-8-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(4E,6E,14E,18E)-12,13-dihydroxy-4-methyl-2-[(E)-4-methyl-5-oxopent-3-en-2-yl]-20-oxo-1-oxacycloicosa-4,6,14,18-tetraen-11-yl] acetate;[(3E,10E,15E,17E)-20-[(3E,5E)-6-[[(2Z)-3,5-dimethylhexa-2,5-dienoyl]amino]-4-methylhexa-3,5-dien-2-yl]-9-hydroxy-18-methyl-2-oxo-12-sulfooxy-1-oxacycloicosa-3,10,15,17-tetraen-8-yl] acetate;[(3E,10E,15E,17E)-9-hydroxy-18-methyl-20-[(3E,5E)-4-methyl-6-(3-methylbut-2-enoylamino)hexa-3,5-dien-2-yl]-2-oxo-12-sulfooxy-1-oxacycloicosa-3,10,15,17-tetraen-8-yl] acetate?
The IUPAC name of [(4E,6E,14E,18E)-12,13-dihydroxy-4-methyl-2-[(E)-4-methyl-5-oxopent-3-en-2-yl]-20-oxo-1-oxacycloicosa-4,6,14,18-tetraen-11-yl] acetate;[(3E,10E,15E,17E)-20-[(3E,5E)-6-[[(2Z)-3,5-dimethylhexa-2,5-dienoyl]amino]-4-methylhexa-3,5-dien-2-yl]-9-hydroxy-18-methyl-2-oxo-12-sulfooxy-1-oxacycloicosa-3,10,15,17-tetraen-8-yl] acetate;[(3E,10E,15E,17E)-9-hydroxy-18-methyl-20-[(3E,5E)-4-methyl-6-(3-methylbut-2-enoylamino)hexa-3,5-dien-2-yl]-2-oxo-12-sulfooxy-1-oxacycloicosa-3,10,15,17-tetraen-8-yl] acetate (CID 158787755) is [(4E,6E,14E,18E)-12,13-dihydroxy-4-methyl-2-[(E)-4-methyl-5-oxopent-3-en-2-yl]-20-oxo-1-oxacycloicosa-4,6,14,18-tetraen-11-yl] acetate;[(3E,10E,15E,17E)-20-[(3E,5E)-6-[[(2Z)-3,5-dimethylhexa-2,5-dienoyl]amino]-4-methylhexa-3,5-dien-2-yl]-9-hydroxy-18-methyl-2-oxo-12-sulfooxy-1-oxacycloicosa-3,10,15,17-tetraen-8-yl] acetate;[(3E,10E,15E,17E)-9-hydroxy-18-methyl-20-[(3E,5E)-4-methyl-6-(3-methylbut-2-enoylamino)hexa-3,5-dien-2-yl]-2-oxo-12-sulfooxy-1-oxacycloicosa-3,10,15,17-tetraen-8-yl] acetate.
What is the SMILES notation for [(4E,6E,14E,18E)-12,13-dihydroxy-4-methyl-2-[(E)-4-methyl-5-oxopent-3-en-2-yl]-20-oxo-1-oxacycloicosa-4,6,14,18-tetraen-11-yl] acetate;[(3E,10E,15E,17E)-20-[(3E,5E)-6-[[(2Z)-3,5-dimethylhexa-2,5-dienoyl]amino]-4-methylhexa-3,5-dien-2-yl]-9-hydroxy-18-methyl-2-oxo-12-sulfooxy-1-oxacycloicosa-3,10,15,17-tetraen-8-yl] acetate;[(3E,10E,15E,17E)-9-hydroxy-18-methyl-20-[(3E,5E)-4-methyl-6-(3-methylbut-2-enoylamino)hexa-3,5-dien-2-yl]-2-oxo-12-sulfooxy-1-oxacycloicosa-3,10,15,17-tetraen-8-yl] acetate?
The canonical SMILES for [(4E,6E,14E,18E)-12,13-dihydroxy-4-methyl-2-[(E)-4-methyl-5-oxopent-3-en-2-yl]-20-oxo-1-oxacycloicosa-4,6,14,18-tetraen-11-yl] acetate;[(3E,10E,15E,17E)-20-[(3E,5E)-6-[[(2Z)-3,5-dimethylhexa-2,5-dienoyl]amino]-4-methylhexa-3,5-dien-2-yl]-9-hydroxy-18-methyl-2-oxo-12-sulfooxy-1-oxacycloicosa-3,10,15,17-tetraen-8-yl] acetate;[(3E,10E,15E,17E)-9-hydroxy-18-methyl-20-[(3E,5E)-4-methyl-6-(3-methylbut-2-enoylamino)hexa-3,5-dien-2-yl]-2-oxo-12-sulfooxy-1-oxacycloicosa-3,10,15,17-tetraen-8-yl] acetate is C=C(C)C/C(C)=C\C(=O)N/C=C/C(C)=C/C(C)C1C/C(C)=C/C=C/CCC(OS(=O)(=O)O)/C=C/C(O)C(OC(C)=O)CCC/C=C/C(=O)O1.CC(=O)OC1CCC/C=C/C(=O)OC(C(C)/C=C(C)/C=C/NC(=O)C=C(C)C)C/C(C)=C/C=C/CCC(OS(=O)(=O)O)/C=C/C1O.CC(=O)OC1CCC/C=C/C=C(\C)CC(C(C)/C=C(\C)C=O)OC(=O)/C=C/CC/C=C/C(O)C1O.
What is the InChIKey of [(4E,6E,14E,18E)-12,13-dihydroxy-4-methyl-2-[(E)-4-methyl-5-oxopent-3-en-2-yl]-20-oxo-1-oxacycloicosa-4,6,14,18-tetraen-11-yl] acetate;[(3E,10E,15E,17E)-20-[(3E,5E)-6-[[(2Z)-3,5-dimethylhexa-2,5-dienoyl]amino]-4-methylhexa-3,5-dien-2-yl]-9-hydroxy-18-methyl-2-oxo-12-sulfooxy-1-oxacycloicosa-3,10,15,17-tetraen-8-yl] acetate;[(3E,10E,15E,17E)-9-hydroxy-18-methyl-20-[(3E,5E)-4-methyl-6-(3-methylbut-2-enoylamino)hexa-3,5-dien-2-yl]-2-oxo-12-sulfooxy-1-oxacycloicosa-3,10,15,17-tetraen-8-yl] acetate?
The InChIKey is IRWYXEPYKYPWFJ-QICITZKHSA-N. The full InChI is InChI=1S/C37H53NO10S.C34H49NO10S.C28H40O7/c1-26(2)22-29(5)25-36(41)38-21-20-28(4)23-30(6)35-24-27(3)14-10-8-11-15-32(48-49(43,44)45)18-19-33(40)34(46-31(7)39)16-12-9-13-17-37(42)47-35;1-24(2)21-33(38)35-20-19-26(4)22-27(5)32-23-25(3)13-9-7-10-14-29(45-46(40,41)42)17-18-30(37)31(43-28(6)36)15-11-8-12-16-34(39)44-32;1-20-13-9-5-7-11-15-25(34-23(4)30)28(33)24(31)14-10-6-8-12-16-27(32)35-26(18-20)22(3)17-21(2)19-29/h8,10,13-14,17-21,23,25,30,32-35,40H,1,9,11-12,15-16,22,24H2,2-7H3,(H,38,41)(H,43,44,45);7,9,12-13,16-22,27,29-32,37H,8,10-11,14-15,23H2,1-6H3,(H,35,38)(H,40,41,42);5,9-10,12-14,16-17,19,22,24-26,28,31,33H,6-8,11,15,18H2,1-4H3/b10-8+,17-13+,19-18+,21-20+,27-14+,28-23+,29-25-;9-7+,16-12+,18-17+,20-19+,25-13+,26-22+;9-5+,14-10+,16-12+,20-13+,21-17+.
What are the key properties of [(4E,6E,14E,18E)-12,13-dihydroxy-4-methyl-2-[(E)-4-methyl-5-oxopent-3-en-2-yl]-20-oxo-1-oxacycloicosa-4,6,14,18-tetraen-11-yl] acetate;[(3E,10E,15E,17E)-20-[(3E,5E)-6-[[(2Z)-3,5-dimethylhexa-2,5-dienoyl]amino]-4-methylhexa-3,5-dien-2-yl]-9-hydroxy-18-methyl-2-oxo-12-sulfooxy-1-oxacycloicosa-3,10,15,17-tetraen-8-yl] acetate;[(3E,10E,15E,17E)-9-hydroxy-18-methyl-20-[(3E,5E)-4-methyl-6-(3-methylbut-2-enoylamino)hexa-3,5-dien-2-yl]-2-oxo-12-sulfooxy-1-oxacycloicosa-3,10,15,17-tetraen-8-yl] acetate?
[(4E,6E,14E,18E)-12,13-dihydroxy-4-methyl-2-[(E)-4-methyl-5-oxopent-3-en-2-yl]-20-oxo-1-oxacycloicosa-4,6,14,18-tetraen-11-yl] acetate;[(3E,10E,15E,17E)-20-[(3E,5E)-6-[[(2Z)-3,5-dimethylhexa-2,5-dienoyl]amino]-4-methylhexa-3,5-dien-2-yl]-9-hydroxy-18-methyl-2-oxo-12-sulfooxy-1-oxacycloicosa-3,10,15,17-tetraen-8-yl] acetate;[(3E,10E,15E,17E)-9-hydroxy-18-methyl-20-[(3E,5E)-4-methyl-6-(3-methylbut-2-enoylamino)hexa-3,5-dien-2-yl]-2-oxo-12-sulfooxy-1-oxacycloicosa-3,10,15,17-tetraen-8-yl] acetate has a molecular weight of 1856.35 g/mol, XLogP of 16.30, 22 rotatable bonds, 8 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for [(4E,6E,14E,18E)-12,13-dihydroxy-4-methyl-2-[(E)-4-methyl-5-oxopent-3-en-2-yl]-20-oxo-1-oxacycloicosa-4,6,14,18-tetraen-11-yl] acetate;[(3E,10E,15E,17E)-20-[(3E,5E)-6-[[(2Z)-3,5-dimethylhexa-2,5-dienoyl]amino]-4-methylhexa-3,5-dien-2-yl]-9-hydroxy-18-methyl-2-oxo-12-sulfooxy-1-oxacycloicosa-3,10,15,17-tetraen-8-yl] acetate;[(3E,10E,15E,17E)-9-hydroxy-18-methyl-20-[(3E,5E)-4-methyl-6-(3-methylbut-2-enoylamino)hexa-3,5-dien-2-yl]-2-oxo-12-sulfooxy-1-oxacycloicosa-3,10,15,17-tetraen-8-yl] acetate is sourced from PubChem (CID 158787755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).