[(2R,4E,6E,10R,11R,12E,14R,18E)-11,14-dihydroxy-4-methyl-2-[(2S,3E,5E)-4-methyl-6-(3-methylbut-2-enoylamino)hexa-3,5-dien-2-yl]-20-oxo-1-oxacycloicosa-4,6,12,18-tetraen-10-yl] acetate;[(4E,6E,12E,18E)-11,14-dihydroxy-4-methyl-2-[(E)-4-methyl-5-oxopent-3-en-2-yl]-20-oxo-1-oxacycloicosa-4,6,12,18-tetraen-10-yl] acetate;[(4E,6E,12E,18E)-2-[(3E,5E)-6-[[(2Z)-3,5-dimethylhexa-2,5-dienoyl]amino]-4-methylhexa-3,5-dien-2-yl]-11,14-dihydroxy-4-methyl-20-oxo-1-oxacycloicosa-4,6,12,18-tetraen-10-yl] carbamate

C98H141N3O21 — CID 159776013

About [(2R,4E,6E,10R,11R,12E,14R,18E)-11,14-dihydroxy-4-methyl-2-[(2S,3E,5E)-4-methyl-6-(3-methylbut-2-enoylamino)hexa-3,5-dien-2-yl]-20-oxo-1-oxacycloicosa-4,6,12,18-tetraen-10-yl] acetate;[(4E,6E,12E,18E)-11,14-dihydroxy-4-methyl-2-[(E)-4-methyl-5-oxopent-3-en-2-yl]-20-oxo-1-oxacycloicosa-4,6,12,18-tetraen-10-yl] acetate;[(4E,6E,12E,18E)-2-[(3E,5E)-6-[[(2Z)-3,5-dimethylhexa-2,5-dienoyl]amino]-4-methylhexa-3,5-dien-2-yl]-11,14-dihydroxy-4-methyl-20-oxo-1-oxacycloicosa-4,6,12,18-tetraen-10-yl] carbamate

[(2R,4E,6E,10R,11R,12E,14R,18E)-11,14-dihydroxy-4-methyl-2-[(2S,3E,5E)-4-methyl-6-(3-methylbut-2-enoylamino)hexa-3,5-dien-2-yl]-20-oxo-1-oxacycloicosa-4,6,12,18-tetraen-10-yl] acetate;[(4E,6E,12E,18E)-11,14-dihydroxy-4-methyl-2-[(E)-4-methyl-5-oxopent-3-en-2-yl]-20-oxo-1-oxacycloicosa-4,6,12,18-tetraen-10-yl] acetate;[(4E,6E,12E,18E)-2-[(3E,5E)-6-[[(2Z)-3,5-dimethylhexa-2,5-dienoyl]amino]-4-methylhexa-3,5-dien-2-yl]-11,14-dihydroxy-4-methyl-20-oxo-1-oxacycloicosa-4,6,12,18-tetraen-10-yl] carbamate (PubChem CID 159776013) has the molecular formula C98H141N3O21 and a molecular weight of 1697.21 g/mol. Its IUPAC name is [(2R,4E,6E,10R,11R,12E,14R,18E)-11,14-dihydroxy-4-methyl-2-[(2S,3E,5E)-4-methyl-6-(3-methylbut-2-enoylamino)hexa-3,5-dien-2-yl]-20-oxo-1-oxacycloicosa-4,6,12,18-tetraen-10-yl] acetate;[(4E,6E,12E,18E)-11,14-dihydroxy-4-methyl-2-[(E)-4-methyl-5-oxopent-3-en-2-yl]-20-oxo-1-oxacycloicosa-4,6,12,18-tetraen-10-yl] acetate;[(4E,6E,12E,18E)-2-[(3E,5E)-6-[[(2Z)-3,5-dimethylhexa-2,5-dienoyl]amino]-4-methylhexa-3,5-dien-2-yl]-11,14-dihydroxy-4-methyl-20-oxo-1-oxacycloicosa-4,6,12,18-tetraen-10-yl] carbamate.

Molecular Properties

• Compound Name: [(2R,4E,6E,10R,11R,12E,14R,18E)-11,14-dihydroxy-4-methyl-2-[(2S,3E,5E)-4-methyl-6-(3-methylbut-2-enoylamino)hexa-3,5-dien-2-yl]-20-oxo-1-oxacycloicosa-4,6,12,18-tetraen-10-yl] acetate;[(4E,6E,12E,18E)-11,14-dihydroxy-4-methyl-2-[(E)-4-methyl-5-oxopent-3-en-2-yl]-20-oxo-1-oxacycloicosa-4,6,12,18-tetraen-10-yl] acetate;[(4E,6E,12E,18E)-2-[(3E,5E)-6-[[(2Z)-3,5-dimethylhexa-2,5-dienoyl]amino]-4-methylhexa-3,5-dien-2-yl]-11,14-dihydroxy-4-methyl-20-oxo-1-oxacycloicosa-4,6,12,18-tetraen-10-yl] carbamate
• PubChem CID: 159776013
• Molecular Formula: C98H141N3O21
• Molecular Weight: 1697.21 g/mol
• Exact Mass: 1696.01
• IUPAC Name: [(2R,4E,6E,10R,11R,12E,14R,18E)-11,14-dihydroxy-4-methyl-2-[(2S,3E,5E)-4-methyl-6-(3-methylbut-2-enoylamino)hexa-3,5-dien-2-yl]-20-oxo-1-oxacycloicosa-4,6,12,18-tetraen-10-yl] acetate;[(4E,6E,12E,18E)-11,14-dihydroxy-4-methyl-2-[(E)-4-methyl-5-oxopent-3-en-2-yl]-20-oxo-1-oxacycloicosa-4,6,12,18-tetraen-10-yl] acetate;[(4E,6E,12E,18E)-2-[(3E,5E)-6-[[(2Z)-3,5-dimethylhexa-2,5-dienoyl]amino]-4-methylhexa-3,5-dien-2-yl]-11,14-dihydroxy-4-methyl-20-oxo-1-oxacycloicosa-4,6,12,18-tetraen-10-yl] carbamate
• SMILES: C=C(C)C/C(C)=C\C(=O)N/C=C/C(C)=C/C(C)C1C/C(C)=C/C=C/CCC(OC(N)=O)C(O)/C=C/C(O)CCC/C=C/C(=O)O1.CC(=O)OC1CC/C=C/C=C(\C)CC(C(C)/C=C(\C)C=O)OC(=O)/C=C/CCCC(O)/C=C/C1O.CC(=O)O[C@@H]1CC/C=C/C=C(\C)C[C@H]([C@@H](C)/C=C(C)/C=C/NC(=O)C=C(C)C)OC(=O)/C=C/CCC[C@@H](O)/C=C/[C@H]1O
• InChI: InChI=1S/C36H52N2O7.C34H49NO7.C28H40O7/c1-25(2)21-28(5)24-34(41)38-20-19-27(4)22-29(6)33-23-26(3)13-9-7-11-15-32(45-36(37)43)31(40)18-17-30(39)14-10-8-12-16-35(42)44-33;1-24(2)21-33(39)35-20-19-26(4)22-27(5)32-23-25(3)13-9-7-11-15-31(41-28(6)36)30(38)18-17-29(37)14-10-8-12-16-34(40)42-32;1-20-11-7-5-9-13-26(34-23(4)30)25(32)16-15-24(31)12-8-6-10-14-28(33)35-27(18-20)22(3)17-21(2)19-29/h7,9,12-13,16-20,22,24,29-33,39-40H,1,8,10-11,14-15,21,23H2,2-6H3,(H2,37,43)(H,38,41);7,9,12-13,16-22,27,29-32,37-38H,8,10-11,14-15,23H2,1-6H3,(H,35,39);5,7,10-11,14-17,19,22,24-27,31-32H,6,8-9,12-13,18H2,1-4H3/b9-7+,16-12+,18-17+,20-19+,26-13+,27-22+,28-24-;9-7+,16-12+,18-17+,20-19+,25-13+,26-22+;7-5+,14-10+,16-15+,20-11+,21-17+/t;27-,29+,30+,31+,32+;/m.0./s1
• InChIKey: NGTBXTYFFMSNCX-VJDDXMHTSA-N
• XLogP: 16.18
• TPSA: 380.47 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 21
• Rotatable Bonds: 18
• Heavy Atoms: 122
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1697.21
LogP ≤ 5	16.18
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	21

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'}

Frequently Asked Questions

What is the IUPAC name of [(2R,4E,6E,10R,11R,12E,14R,18E)-11,14-dihydroxy-4-methyl-2-[(2S,3E,5E)-4-methyl-6-(3-methylbut-2-enoylamino)hexa-3,5-dien-2-yl]-20-oxo-1-oxacycloicosa-4,6,12,18-tetraen-10-yl] acetate;[(4E,6E,12E,18E)-11,14-dihydroxy-4-methyl-2-[(E)-4-methyl-5-oxopent-3-en-2-yl]-20-oxo-1-oxacycloicosa-4,6,12,18-tetraen-10-yl] acetate;[(4E,6E,12E,18E)-2-[(3E,5E)-6-[[(2Z)-3,5-dimethylhexa-2,5-dienoyl]amino]-4-methylhexa-3,5-dien-2-yl]-11,14-dihydroxy-4-methyl-20-oxo-1-oxacycloicosa-4,6,12,18-tetraen-10-yl] carbamate?

The IUPAC name of [(2R,4E,6E,10R,11R,12E,14R,18E)-11,14-dihydroxy-4-methyl-2-[(2S,3E,5E)-4-methyl-6-(3-methylbut-2-enoylamino)hexa-3,5-dien-2-yl]-20-oxo-1-oxacycloicosa-4,6,12,18-tetraen-10-yl] acetate;[(4E,6E,12E,18E)-11,14-dihydroxy-4-methyl-2-[(E)-4-methyl-5-oxopent-3-en-2-yl]-20-oxo-1-oxacycloicosa-4,6,12,18-tetraen-10-yl] acetate;[(4E,6E,12E,18E)-2-[(3E,5E)-6-[[(2Z)-3,5-dimethylhexa-2,5-dienoyl]amino]-4-methylhexa-3,5-dien-2-yl]-11,14-dihydroxy-4-methyl-20-oxo-1-oxacycloicosa-4,6,12,18-tetraen-10-yl] carbamate (CID 159776013) is [(2R,4E,6E,10R,11R,12E,14R,18E)-11,14-dihydroxy-4-methyl-2-[(2S,3E,5E)-4-methyl-6-(3-methylbut-2-enoylamino)hexa-3,5-dien-2-yl]-20-oxo-1-oxacycloicosa-4,6,12,18-tetraen-10-yl] acetate;[(4E,6E,12E,18E)-11,14-dihydroxy-4-methyl-2-[(E)-4-methyl-5-oxopent-3-en-2-yl]-20-oxo-1-oxacycloicosa-4,6,12,18-tetraen-10-yl] acetate;[(4E,6E,12E,18E)-2-[(3E,5E)-6-[[(2Z)-3,5-dimethylhexa-2,5-dienoyl]amino]-4-methylhexa-3,5-dien-2-yl]-11,14-dihydroxy-4-methyl-20-oxo-1-oxacycloicosa-4,6,12,18-tetraen-10-yl] carbamate.

What is the SMILES notation for [(2R,4E,6E,10R,11R,12E,14R,18E)-11,14-dihydroxy-4-methyl-2-[(2S,3E,5E)-4-methyl-6-(3-methylbut-2-enoylamino)hexa-3,5-dien-2-yl]-20-oxo-1-oxacycloicosa-4,6,12,18-tetraen-10-yl] acetate;[(4E,6E,12E,18E)-11,14-dihydroxy-4-methyl-2-[(E)-4-methyl-5-oxopent-3-en-2-yl]-20-oxo-1-oxacycloicosa-4,6,12,18-tetraen-10-yl] acetate;[(4E,6E,12E,18E)-2-[(3E,5E)-6-[[(2Z)-3,5-dimethylhexa-2,5-dienoyl]amino]-4-methylhexa-3,5-dien-2-yl]-11,14-dihydroxy-4-methyl-20-oxo-1-oxacycloicosa-4,6,12,18-tetraen-10-yl] carbamate?

The canonical SMILES for [(2R,4E,6E,10R,11R,12E,14R,18E)-11,14-dihydroxy-4-methyl-2-[(2S,3E,5E)-4-methyl-6-(3-methylbut-2-enoylamino)hexa-3,5-dien-2-yl]-20-oxo-1-oxacycloicosa-4,6,12,18-tetraen-10-yl] acetate;[(4E,6E,12E,18E)-11,14-dihydroxy-4-methyl-2-[(E)-4-methyl-5-oxopent-3-en-2-yl]-20-oxo-1-oxacycloicosa-4,6,12,18-tetraen-10-yl] acetate;[(4E,6E,12E,18E)-2-[(3E,5E)-6-[[(2Z)-3,5-dimethylhexa-2,5-dienoyl]amino]-4-methylhexa-3,5-dien-2-yl]-11,14-dihydroxy-4-methyl-20-oxo-1-oxacycloicosa-4,6,12,18-tetraen-10-yl] carbamate 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(OC(N)=O)C(O)/C=C/C(O)CCC/C=C/C(=O)O1.CC(=O)OC1CC/C=C/C=C(\C)CC(C(C)/C=C(\C)C=O)OC(=O)/C=C/CCCC(O)/C=C/C1O.CC(=O)O[C@@H]1CC/C=C/C=C(\C)C[C@H]([C@@H](C)/C=C(C)/C=C/NC(=O)C=C(C)C)OC(=O)/C=C/CCC[C@@H](O)/C=C/[C@H]1O.

What is the InChIKey of [(2R,4E,6E,10R,11R,12E,14R,18E)-11,14-dihydroxy-4-methyl-2-[(2S,3E,5E)-4-methyl-6-(3-methylbut-2-enoylamino)hexa-3,5-dien-2-yl]-20-oxo-1-oxacycloicosa-4,6,12,18-tetraen-10-yl] acetate;[(4E,6E,12E,18E)-11,14-dihydroxy-4-methyl-2-[(E)-4-methyl-5-oxopent-3-en-2-yl]-20-oxo-1-oxacycloicosa-4,6,12,18-tetraen-10-yl] acetate;[(4E,6E,12E,18E)-2-[(3E,5E)-6-[[(2Z)-3,5-dimethylhexa-2,5-dienoyl]amino]-4-methylhexa-3,5-dien-2-yl]-11,14-dihydroxy-4-methyl-20-oxo-1-oxacycloicosa-4,6,12,18-tetraen-10-yl] carbamate?

The InChIKey is NGTBXTYFFMSNCX-VJDDXMHTSA-N. The full InChI is InChI=1S/C36H52N2O7.C34H49NO7.C28H40O7/c1-25(2)21-28(5)24-34(41)38-20-19-27(4)22-29(6)33-23-26(3)13-9-7-11-15-32(45-36(37)43)31(40)18-17-30(39)14-10-8-12-16-35(42)44-33;1-24(2)21-33(39)35-20-19-26(4)22-27(5)32-23-25(3)13-9-7-11-15-31(41-28(6)36)30(38)18-17-29(37)14-10-8-12-16-34(40)42-32;1-20-11-7-5-9-13-26(34-23(4)30)25(32)16-15-24(31)12-8-6-10-14-28(33)35-27(18-20)22(3)17-21(2)19-29/h7,9,12-13,16-20,22,24,29-33,39-40H,1,8,10-11,14-15,21,23H2,2-6H3,(H2,37,43)(H,38,41);7,9,12-13,16-22,27,29-32,37-38H,8,10-11,14-15,23H2,1-6H3,(H,35,39);5,7,10-11,14-17,19,22,24-27,31-32H,6,8-9,12-13,18H2,1-4H3/b9-7+,16-12+,18-17+,20-19+,26-13+,27-22+,28-24-;9-7+,16-12+,18-17+,20-19+,25-13+,26-22+;7-5+,14-10+,16-15+,20-11+,21-17+/t;27-,29+,30+,31+,32+;/m.0./s1.

What are the key properties of [(2R,4E,6E,10R,11R,12E,14R,18E)-11,14-dihydroxy-4-methyl-2-[(2S,3E,5E)-4-methyl-6-(3-methylbut-2-enoylamino)hexa-3,5-dien-2-yl]-20-oxo-1-oxacycloicosa-4,6,12,18-tetraen-10-yl] acetate;[(4E,6E,12E,18E)-11,14-dihydroxy-4-methyl-2-[(E)-4-methyl-5-oxopent-3-en-2-yl]-20-oxo-1-oxacycloicosa-4,6,12,18-tetraen-10-yl] acetate;[(4E,6E,12E,18E)-2-[(3E,5E)-6-[[(2Z)-3,5-dimethylhexa-2,5-dienoyl]amino]-4-methylhexa-3,5-dien-2-yl]-11,14-dihydroxy-4-methyl-20-oxo-1-oxacycloicosa-4,6,12,18-tetraen-10-yl] carbamate?

[(2R,4E,6E,10R,11R,12E,14R,18E)-11,14-dihydroxy-4-methyl-2-[(2S,3E,5E)-4-methyl-6-(3-methylbut-2-enoylamino)hexa-3,5-dien-2-yl]-20-oxo-1-oxacycloicosa-4,6,12,18-tetraen-10-yl] acetate;[(4E,6E,12E,18E)-11,14-dihydroxy-4-methyl-2-[(E)-4-methyl-5-oxopent-3-en-2-yl]-20-oxo-1-oxacycloicosa-4,6,12,18-tetraen-10-yl] acetate;[(4E,6E,12E,18E)-2-[(3E,5E)-6-[[(2Z)-3,5-dimethylhexa-2,5-dienoyl]amino]-4-methylhexa-3,5-dien-2-yl]-11,14-dihydroxy-4-methyl-20-oxo-1-oxacycloicosa-4,6,12,18-tetraen-10-yl] carbamate has a molecular weight of 1697.21 g/mol, XLogP of 16.18, 18 rotatable bonds, 9 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,4E,6E,10R,11R,12E,14R,18E)-11,14-dihydroxy-4-methyl-2-[(2S,3E,5E)-4-methyl-6-(3-methylbut-2-enoylamino)hexa-3,5-dien-2-yl]-20-oxo-1-oxacycloicosa-4,6,12,18-tetraen-10-yl] acetate;[(4E,6E,12E,18E)-11,14-dihydroxy-4-methyl-2-[(E)-4-methyl-5-oxopent-3-en-2-yl]-20-oxo-1-oxacycloicosa-4,6,12,18-tetraen-10-yl] acetate;[(4E,6E,12E,18E)-2-[(3E,5E)-6-[[(2Z)-3,5-dimethylhexa-2,5-dienoyl]amino]-4-methylhexa-3,5-dien-2-yl]-11,14-dihydroxy-4-methyl-20-oxo-1-oxacycloicosa-4,6,12,18-tetraen-10-yl] carbamate is sourced from PubChem (CID 159776013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).