[(1S,3R,5S,6Z,10R,11S,14R,16R,18R,20R,22R,23Z,28S,29S,30R,32S,33S,34R,36R,37R,38R,42S,44R,47S,51S)-36-[(4R,5E)-7-chloro-4-hydroxy-2-methylideneocta-5,7-dienyl]-3,20,30,32,33,37-hexahydroxy-16-methoxy-3,11,29,47,51-pentamethyl-12,40-dioxo-9,35,39,46,48,49,50,52-octaoxaoctacyclo[40.3.1.11,5.17,10.114,18.118,22.128,32.134,38]dopentaconta-6,23-dien-44-yl] acetate

C61H91ClO20 — CID 162891711

About [(1S,3R,5S,6Z,10R,11S,14R,16R,18R,20R,22R,23Z,28S,29S,30R,32S,33S,34R,36R,37R,38R,42S,44R,47S,51S)-36-[(4R,5E)-7-chloro-4-hydroxy-2-methylideneocta-5,7-dienyl]-3,20,30,32,33,37-hexahydroxy-16-methoxy-3,11,29,47,51-pentamethyl-12,40-dioxo-9,35,39,46,48,49,50,52-octaoxaoctacyclo[40.3.1.11,5.17,10.114,18.118,22.128,32.134,38]dopentaconta-6,23-dien-44-yl] acetate

[(1S,3R,5S,6Z,10R,11S,14R,16R,18R,20R,22R,23Z,28S,29S,30R,32S,33S,34R,36R,37R,38R,42S,44R,47S,51S)-36-[(4R,5E)-7-chloro-4-hydroxy-2-methylideneocta-5,7-dienyl]-3,20,30,32,33,37-hexahydroxy-16-methoxy-3,11,29,47,51-pentamethyl-12,40-dioxo-9,35,39,46,48,49,50,52-octaoxaoctacyclo[40.3.1.11,5.17,10.114,18.118,22.128,32.134,38]dopentaconta-6,23-dien-44-yl] acetate (PubChem CID 162891711) has the molecular formula C61H91ClO20 and a molecular weight of 1179.83 g/mol. Its IUPAC name is [(1S,3R,5S,6Z,10R,11S,14R,16R,18R,20R,22R,23Z,28S,29S,30R,32S,33S,34R,36R,37R,38R,42S,44R,47S,51S)-36-[(4R,5E)-7-chloro-4-hydroxy-2-methylideneocta-5,7-dienyl]-3,20,30,32,33,37-hexahydroxy-16-methoxy-3,11,29,47,51-pentamethyl-12,40-dioxo-9,35,39,46,48,49,50,52-octaoxaoctacyclo[40.3.1.11,5.17,10.114,18.118,22.128,32.134,38]dopentaconta-6,23-dien-44-yl] acetate.

Molecular Properties

• Compound Name: [(1S,3R,5S,6Z,10R,11S,14R,16R,18R,20R,22R,23Z,28S,29S,30R,32S,33S,34R,36R,37R,38R,42S,44R,47S,51S)-36-[(4R,5E)-7-chloro-4-hydroxy-2-methylideneocta-5,7-dienyl]-3,20,30,32,33,37-hexahydroxy-16-methoxy-3,11,29,47,51-pentamethyl-12,40-dioxo-9,35,39,46,48,49,50,52-octaoxaoctacyclo[40.3.1.11,5.17,10.114,18.118,22.128,32.134,38]dopentaconta-6,23-dien-44-yl] acetate
• PubChem CID: 162891711
• Molecular Formula: C61H91ClO20
• Molecular Weight: 1179.83 g/mol
• Exact Mass: 1178.58
• IUPAC Name: [(1S,3R,5S,6Z,10R,11S,14R,16R,18R,20R,22R,23Z,28S,29S,30R,32S,33S,34R,36R,37R,38R,42S,44R,47S,51S)-36-[(4R,5E)-7-chloro-4-hydroxy-2-methylideneocta-5,7-dienyl]-3,20,30,32,33,37-hexahydroxy-16-methoxy-3,11,29,47,51-pentamethyl-12,40-dioxo-9,35,39,46,48,49,50,52-octaoxaoctacyclo[40.3.1.11,5.17,10.114,18.118,22.128,32.134,38]dopentaconta-6,23-dien-44-yl] acetate
• SMILES: C=C(Cl)/C=C/[C@H](O)CC(=C)C[C@H]1O[C@@H]2[C@H](C)[C@@H](OC(=O)C[C@@H]3C[C@@H](OC(C)=O)C[C@]4(C[C@](C)(O)C[C@@H](/C=C5\CO[C@@H]([C@H](C)C(=O)C[C@H]6C[C@@H](OC)C[C@]7(C[C@H](O)C[C@H](/C=C\CCC[C@@H]8O[C@@](O)(C[C@@H](O)[C@@H]8C)[C@H]2O)O7)O6)[C@H]5C)O4)O3)[C@@H]1O
• InChI: InChI=1S/C61H91ClO20/c1-32(17-40(64)16-15-33(2)62)18-51-53(69)55-37(6)56(76-51)57(70)61(72)29-49(67)35(4)50(82-61)14-12-10-11-13-42-20-41(65)25-59(78-42)27-45(73-9)21-43(79-59)23-48(66)36(5)54-34(3)39(30-74-54)19-47-26-58(8,71)31-60(81-47)28-46(75-38(7)63)22-44(80-60)24-52(68)77-55/h11,13,15-16,19,34-37,40-47,49-51,53-57,64-65,67,69-72H,1-2,10,12,14,17-18,20-31H2,3-9H3/b13-11-,16-15+,39-19+/t34-,35-,36+,37+,40-,41+,42-,43+,44-,45+,46+,47+,49+,50-,51+,53+,54+,55+,56+,57-,58+,59-,60-,61-/m0/s1
• InChIKey: GLMCWICCTJHQKE-XOASXSOYSA-N
• XLogP: 5.36
• TPSA: 285.12 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 20
• Rotatable Bonds: 8
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1179.83
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1S,3R,5S,6Z,10R,11S,14R,16R,18R,20R,22R,23Z,28S,29S,30R,32S,33S,34R,36R,37R,38R,42S,44R,47S,51S)-36-[(4R,5E)-7-chloro-4-hydroxy-2-methylideneocta-5,7-dienyl]-3,20,30,32,33,37-hexahydroxy-16-methoxy-3,11,29,47,51-pentamethyl-12,40-dioxo-9,35,39,46,48,49,50,52-octaoxaoctacyclo[40.3.1.11,5.17,10.114,18.118,22.128,32.134,38]dopentaconta-6,23-dien-44-yl] acetate?

The IUPAC name of [(1S,3R,5S,6Z,10R,11S,14R,16R,18R,20R,22R,23Z,28S,29S,30R,32S,33S,34R,36R,37R,38R,42S,44R,47S,51S)-36-[(4R,5E)-7-chloro-4-hydroxy-2-methylideneocta-5,7-dienyl]-3,20,30,32,33,37-hexahydroxy-16-methoxy-3,11,29,47,51-pentamethyl-12,40-dioxo-9,35,39,46,48,49,50,52-octaoxaoctacyclo[40.3.1.11,5.17,10.114,18.118,22.128,32.134,38]dopentaconta-6,23-dien-44-yl] acetate (CID 162891711) is [(1S,3R,5S,6Z,10R,11S,14R,16R,18R,20R,22R,23Z,28S,29S,30R,32S,33S,34R,36R,37R,38R,42S,44R,47S,51S)-36-[(4R,5E)-7-chloro-4-hydroxy-2-methylideneocta-5,7-dienyl]-3,20,30,32,33,37-hexahydroxy-16-methoxy-3,11,29,47,51-pentamethyl-12,40-dioxo-9,35,39,46,48,49,50,52-octaoxaoctacyclo[40.3.1.11,5.17,10.114,18.118,22.128,32.134,38]dopentaconta-6,23-dien-44-yl] acetate.

What is the SMILES notation for [(1S,3R,5S,6Z,10R,11S,14R,16R,18R,20R,22R,23Z,28S,29S,30R,32S,33S,34R,36R,37R,38R,42S,44R,47S,51S)-36-[(4R,5E)-7-chloro-4-hydroxy-2-methylideneocta-5,7-dienyl]-3,20,30,32,33,37-hexahydroxy-16-methoxy-3,11,29,47,51-pentamethyl-12,40-dioxo-9,35,39,46,48,49,50,52-octaoxaoctacyclo[40.3.1.11,5.17,10.114,18.118,22.128,32.134,38]dopentaconta-6,23-dien-44-yl] acetate?

The canonical SMILES for [(1S,3R,5S,6Z,10R,11S,14R,16R,18R,20R,22R,23Z,28S,29S,30R,32S,33S,34R,36R,37R,38R,42S,44R,47S,51S)-36-[(4R,5E)-7-chloro-4-hydroxy-2-methylideneocta-5,7-dienyl]-3,20,30,32,33,37-hexahydroxy-16-methoxy-3,11,29,47,51-pentamethyl-12,40-dioxo-9,35,39,46,48,49,50,52-octaoxaoctacyclo[40.3.1.11,5.17,10.114,18.118,22.128,32.134,38]dopentaconta-6,23-dien-44-yl] acetate is C=C(Cl)/C=C/[C@H](O)CC(=C)C[C@H]1O[C@@H]2[C@H](C)[C@@H](OC(=O)C[C@@H]3C[C@@H](OC(C)=O)C[C@]4(C[C@](C)(O)C[C@@H](/C=C5\CO[C@@H]([C@H](C)C(=O)C[C@H]6C[C@@H](OC)C[C@]7(C[C@H](O)C[C@H](/C=C\CCC[C@@H]8O[C@@](O)(C[C@@H](O)[C@@H]8C)[C@H]2O)O7)O6)[C@H]5C)O4)O3)[C@@H]1O.

What is the InChIKey of [(1S,3R,5S,6Z,10R,11S,14R,16R,18R,20R,22R,23Z,28S,29S,30R,32S,33S,34R,36R,37R,38R,42S,44R,47S,51S)-36-[(4R,5E)-7-chloro-4-hydroxy-2-methylideneocta-5,7-dienyl]-3,20,30,32,33,37-hexahydroxy-16-methoxy-3,11,29,47,51-pentamethyl-12,40-dioxo-9,35,39,46,48,49,50,52-octaoxaoctacyclo[40.3.1.11,5.17,10.114,18.118,22.128,32.134,38]dopentaconta-6,23-dien-44-yl] acetate?

The InChIKey is GLMCWICCTJHQKE-XOASXSOYSA-N. The full InChI is InChI=1S/C61H91ClO20/c1-32(17-40(64)16-15-33(2)62)18-51-53(69)55-37(6)56(76-51)57(70)61(72)29-49(67)35(4)50(82-61)14-12-10-11-13-42-20-41(65)25-59(78-42)27-45(73-9)21-43(79-59)23-48(66)36(5)54-34(3)39(30-74-54)19-47-26-58(8,71)31-60(81-47)28-46(75-38(7)63)22-44(80-60)24-52(68)77-55/h11,13,15-16,19,34-37,40-47,49-51,53-57,64-65,67,69-72H,1-2,10,12,14,17-18,20-31H2,3-9H3/b13-11-,16-15+,39-19+/t34-,35-,36+,37+,40-,41+,42-,43+,44-,45+,46+,47+,49+,50-,51+,53+,54+,55+,56+,57-,58+,59-,60-,61-/m0/s1.

What are the key properties of [(1S,3R,5S,6Z,10R,11S,14R,16R,18R,20R,22R,23Z,28S,29S,30R,32S,33S,34R,36R,37R,38R,42S,44R,47S,51S)-36-[(4R,5E)-7-chloro-4-hydroxy-2-methylideneocta-5,7-dienyl]-3,20,30,32,33,37-hexahydroxy-16-methoxy-3,11,29,47,51-pentamethyl-12,40-dioxo-9,35,39,46,48,49,50,52-octaoxaoctacyclo[40.3.1.11,5.17,10.114,18.118,22.128,32.134,38]dopentaconta-6,23-dien-44-yl] acetate?

[(1S,3R,5S,6Z,10R,11S,14R,16R,18R,20R,22R,23Z,28S,29S,30R,32S,33S,34R,36R,37R,38R,42S,44R,47S,51S)-36-[(4R,5E)-7-chloro-4-hydroxy-2-methylideneocta-5,7-dienyl]-3,20,30,32,33,37-hexahydroxy-16-methoxy-3,11,29,47,51-pentamethyl-12,40-dioxo-9,35,39,46,48,49,50,52-octaoxaoctacyclo[40.3.1.11,5.17,10.114,18.118,22.128,32.134,38]dopentaconta-6,23-dien-44-yl] acetate has a molecular weight of 1179.83 g/mol, XLogP of 5.36, 8 rotatable bonds, 7 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,3R,5S,6Z,10R,11S,14R,16R,18R,20R,22R,23Z,28S,29S,30R,32S,33S,34R,36R,37R,38R,42S,44R,47S,51S)-36-[(4R,5E)-7-chloro-4-hydroxy-2-methylideneocta-5,7-dienyl]-3,20,30,32,33,37-hexahydroxy-16-methoxy-3,11,29,47,51-pentamethyl-12,40-dioxo-9,35,39,46,48,49,50,52-octaoxaoctacyclo[40.3.1.11,5.17,10.114,18.118,22.128,32.134,38]dopentaconta-6,23-dien-44-yl] acetate is sourced from PubChem (CID 162891711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).