[(1S,4S,7R,9S,10S,12R,15S)-4-acetyloxy-12-(cyclopropanecarbonyloxy)-1,9-dihydroxy-10,14,17,17-tetramethyl-15-[(2R,3S)-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(8Z,11Z,14Z)-octadeca-8,11,14-trienoyl]oxyhexanoyl]oxy-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate

C63H89NO16 — CID 42620907

About [(1S,4S,7R,9S,10S,12R,15S)-4-acetyloxy-12-(cyclopropanecarbonyloxy)-1,9-dihydroxy-10,14,17,17-tetramethyl-15-[(2R,3S)-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(8Z,11Z,14Z)-octadeca-8,11,14-trienoyl]oxyhexanoyl]oxy-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate

[(1S,4S,7R,9S,10S,12R,15S)-4-acetyloxy-12-(cyclopropanecarbonyloxy)-1,9-dihydroxy-10,14,17,17-tetramethyl-15-[(2R,3S)-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(8Z,11Z,14Z)-octadeca-8,11,14-trienoyl]oxyhexanoyl]oxy-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate (PubChem CID 42620907) has the molecular formula C63H89NO16 and a molecular weight of 1116.40 g/mol. Its IUPAC name is [(1S,4S,7R,9S,10S,12R,15S)-4-acetyloxy-12-(cyclopropanecarbonyloxy)-1,9-dihydroxy-10,14,17,17-tetramethyl-15-[(2R,3S)-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(8Z,11Z,14Z)-octadeca-8,11,14-trienoyl]oxyhexanoyl]oxy-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate.

Molecular Properties

• Compound Name: [(1S,4S,7R,9S,10S,12R,15S)-4-acetyloxy-12-(cyclopropanecarbonyloxy)-1,9-dihydroxy-10,14,17,17-tetramethyl-15-[(2R,3S)-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(8Z,11Z,14Z)-octadeca-8,11,14-trienoyl]oxyhexanoyl]oxy-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
• PubChem CID: 42620907
• Molecular Formula: C63H89NO16
• Molecular Weight: 1116.40 g/mol
• Exact Mass: 1115.62
• IUPAC Name: [(1S,4S,7R,9S,10S,12R,15S)-4-acetyloxy-12-(cyclopropanecarbonyloxy)-1,9-dihydroxy-10,14,17,17-tetramethyl-15-[(2R,3S)-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(8Z,11Z,14Z)-octadeca-8,11,14-trienoyl]oxyhexanoyl]oxy-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
• SMILES: CCC/C=C\C/C=C\C/C=C\CCCCCCC(=O)O[C@@H](C(=O)O[C@H]1C[C@@]2(O)C(OC(=O)c3ccccc3)C3[C@](C)(C(=O)[C@H](OC(=O)C4CC4)C(=C1C)C2(C)C)[C@@H](O)C[C@H]1OC[C@@]31OC(C)=O)[C@H](CC(C)C)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C63H89NO16/c1-12-13-14-15-16-17-18-19-20-21-22-23-24-25-29-32-48(67)76-50(44(35-39(2)3)64-58(72)80-59(6,7)8)57(71)75-45-37-63(73)54(78-56(70)42-30-27-26-28-31-42)52-61(11,46(66)36-47-62(52,38-74-47)79-41(5)65)53(68)51(77-55(69)43-33-34-43)49(40(45)4)60(63,9)10/h14-15,17-18,20-21,26-28,30-31,39,43-47,50-52,54,66,73H,12-13,16,19,22-25,29,32-38H2,1-11H3,(H,64,72)/b15-14-,18-17-,21-20-/t44-,45-,46-,47+,50+,51+,52?,54?,61+,62-,63+/m0/s1
• InChIKey: ARQIYUSDZYCNFB-URVNSUTESA-N
• XLogP: 10.03
• TPSA: 236.59 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 16
• Rotatable Bonds: 25
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1116.40
LogP ≤ 5	10.03
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1S,4S,7R,9S,10S,12R,15S)-4-acetyloxy-12-(cyclopropanecarbonyloxy)-1,9-dihydroxy-10,14,17,17-tetramethyl-15-[(2R,3S)-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(8Z,11Z,14Z)-octadeca-8,11,14-trienoyl]oxyhexanoyl]oxy-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate?

The IUPAC name of [(1S,4S,7R,9S,10S,12R,15S)-4-acetyloxy-12-(cyclopropanecarbonyloxy)-1,9-dihydroxy-10,14,17,17-tetramethyl-15-[(2R,3S)-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(8Z,11Z,14Z)-octadeca-8,11,14-trienoyl]oxyhexanoyl]oxy-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate (CID 42620907) is [(1S,4S,7R,9S,10S,12R,15S)-4-acetyloxy-12-(cyclopropanecarbonyloxy)-1,9-dihydroxy-10,14,17,17-tetramethyl-15-[(2R,3S)-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(8Z,11Z,14Z)-octadeca-8,11,14-trienoyl]oxyhexanoyl]oxy-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate.

What is the SMILES notation for [(1S,4S,7R,9S,10S,12R,15S)-4-acetyloxy-12-(cyclopropanecarbonyloxy)-1,9-dihydroxy-10,14,17,17-tetramethyl-15-[(2R,3S)-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(8Z,11Z,14Z)-octadeca-8,11,14-trienoyl]oxyhexanoyl]oxy-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate?

The canonical SMILES for [(1S,4S,7R,9S,10S,12R,15S)-4-acetyloxy-12-(cyclopropanecarbonyloxy)-1,9-dihydroxy-10,14,17,17-tetramethyl-15-[(2R,3S)-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(8Z,11Z,14Z)-octadeca-8,11,14-trienoyl]oxyhexanoyl]oxy-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate is CCC/C=C\C/C=C\C/C=C\CCCCCCC(=O)O[C@@H](C(=O)O[C@H]1C[C@@]2(O)C(OC(=O)c3ccccc3)C3[C@](C)(C(=O)[C@H](OC(=O)C4CC4)C(=C1C)C2(C)C)[C@@H](O)C[C@H]1OC[C@@]31OC(C)=O)[C@H](CC(C)C)NC(=O)OC(C)(C)C.

What is the InChIKey of [(1S,4S,7R,9S,10S,12R,15S)-4-acetyloxy-12-(cyclopropanecarbonyloxy)-1,9-dihydroxy-10,14,17,17-tetramethyl-15-[(2R,3S)-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(8Z,11Z,14Z)-octadeca-8,11,14-trienoyl]oxyhexanoyl]oxy-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate?

The InChIKey is ARQIYUSDZYCNFB-URVNSUTESA-N. The full InChI is InChI=1S/C63H89NO16/c1-12-13-14-15-16-17-18-19-20-21-22-23-24-25-29-32-48(67)76-50(44(35-39(2)3)64-58(72)80-59(6,7)8)57(71)75-45-37-63(73)54(78-56(70)42-30-27-26-28-31-42)52-61(11,46(66)36-47-62(52,38-74-47)79-41(5)65)53(68)51(77-55(69)43-33-34-43)49(40(45)4)60(63,9)10/h14-15,17-18,20-21,26-28,30-31,39,43-47,50-52,54,66,73H,12-13,16,19,22-25,29,32-38H2,1-11H3,(H,64,72)/b15-14-,18-17-,21-20-/t44-,45-,46-,47+,50+,51+,52?,54?,61+,62-,63+/m0/s1.

What are the key properties of [(1S,4S,7R,9S,10S,12R,15S)-4-acetyloxy-12-(cyclopropanecarbonyloxy)-1,9-dihydroxy-10,14,17,17-tetramethyl-15-[(2R,3S)-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(8Z,11Z,14Z)-octadeca-8,11,14-trienoyl]oxyhexanoyl]oxy-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate?

[(1S,4S,7R,9S,10S,12R,15S)-4-acetyloxy-12-(cyclopropanecarbonyloxy)-1,9-dihydroxy-10,14,17,17-tetramethyl-15-[(2R,3S)-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(8Z,11Z,14Z)-octadeca-8,11,14-trienoyl]oxyhexanoyl]oxy-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate has a molecular weight of 1116.40 g/mol, XLogP of 10.03, 25 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,4S,7R,9S,10S,12R,15S)-4-acetyloxy-12-(cyclopropanecarbonyloxy)-1,9-dihydroxy-10,14,17,17-tetramethyl-15-[(2R,3S)-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(8Z,11Z,14Z)-octadeca-8,11,14-trienoyl]oxyhexanoyl]oxy-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate is sourced from PubChem (CID 42620907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).