[(1R,3S,5R,9R,10R,11R,13R,14S,15R,17S,18R,19R,23Z,25R,27S,29S,31S,33S,36S,37S,38R,41R,43R,49S)-37-acetyloxy-11-[(4S,5E)-7-chloro-4-hydroxy-2-methylideneocta-5,7-dienyl]-10,14,15,17,27-pentahydroxy-31-methoxy-18,36,38,43,49-pentamethyl-39-methylidene-7,35-dioxo-8,12,45,46,47,48,50-heptaoxaheptacyclo[39.3.1.11,5.19,13.115,19.125,29.129,33]pentacont-23-en-3-yl] acetate

C63H95ClO20 — CID 118547693

About [(1R,3S,5R,9R,10R,11R,13R,14S,15R,17S,18R,19R,23Z,25R,27S,29S,31S,33S,36S,37S,38R,41R,43R,49S)-37-acetyloxy-11-[(4S,5E)-7-chloro-4-hydroxy-2-methylideneocta-5,7-dienyl]-10,14,15,17,27-pentahydroxy-31-methoxy-18,36,38,43,49-pentamethyl-39-methylidene-7,35-dioxo-8,12,45,46,47,48,50-heptaoxaheptacyclo[39.3.1.11,5.19,13.115,19.125,29.129,33]pentacont-23-en-3-yl] acetate

[(1R,3S,5R,9R,10R,11R,13R,14S,15R,17S,18R,19R,23Z,25R,27S,29S,31S,33S,36S,37S,38R,41R,43R,49S)-37-acetyloxy-11-[(4S,5E)-7-chloro-4-hydroxy-2-methylideneocta-5,7-dienyl]-10,14,15,17,27-pentahydroxy-31-methoxy-18,36,38,43,49-pentamethyl-39-methylidene-7,35-dioxo-8,12,45,46,47,48,50-heptaoxaheptacyclo[39.3.1.11,5.19,13.115,19.125,29.129,33]pentacont-23-en-3-yl] acetate (PubChem CID 118547693) has the molecular formula C63H95ClO20 and a molecular weight of 1207.89 g/mol. Its IUPAC name is [(1R,3S,5R,9R,10R,11R,13R,14S,15R,17S,18R,19R,23Z,25R,27S,29S,31S,33S,36S,37S,38R,41R,43R,49S)-37-acetyloxy-11-[(4S,5E)-7-chloro-4-hydroxy-2-methylideneocta-5,7-dienyl]-10,14,15,17,27-pentahydroxy-31-methoxy-18,36,38,43,49-pentamethyl-39-methylidene-7,35-dioxo-8,12,45,46,47,48,50-heptaoxaheptacyclo[39.3.1.11,5.19,13.115,19.125,29.129,33]pentacont-23-en-3-yl] acetate.

Molecular Properties

• Compound Name: [(1R,3S,5R,9R,10R,11R,13R,14S,15R,17S,18R,19R,23Z,25R,27S,29S,31S,33S,36S,37S,38R,41R,43R,49S)-37-acetyloxy-11-[(4S,5E)-7-chloro-4-hydroxy-2-methylideneocta-5,7-dienyl]-10,14,15,17,27-pentahydroxy-31-methoxy-18,36,38,43,49-pentamethyl-39-methylidene-7,35-dioxo-8,12,45,46,47,48,50-heptaoxaheptacyclo[39.3.1.11,5.19,13.115,19.125,29.129,33]pentacont-23-en-3-yl] acetate
• PubChem CID: 118547693
• Molecular Formula: C63H95ClO20
• Molecular Weight: 1207.89 g/mol
• Exact Mass: 1206.61
• IUPAC Name: [(1R,3S,5R,9R,10R,11R,13R,14S,15R,17S,18R,19R,23Z,25R,27S,29S,31S,33S,36S,37S,38R,41R,43R,49S)-37-acetyloxy-11-[(4S,5E)-7-chloro-4-hydroxy-2-methylideneocta-5,7-dienyl]-10,14,15,17,27-pentahydroxy-31-methoxy-18,36,38,43,49-pentamethyl-39-methylidene-7,35-dioxo-8,12,45,46,47,48,50-heptaoxaheptacyclo[39.3.1.11,5.19,13.115,19.125,29.129,33]pentacont-23-en-3-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@H](C)C[C@H](CC(=C)[C@@H](C)[C@H](OC(C)=O)[C@H](C)C(=O)C[C@@H]5C[C@H](OC)C[C@@]6(C[C@@H](O)C[C@H](/C=C\CCC[C@H]7O[C@](O)(C[C@H](O)[C@H]7C)[C@H]2O)O6)O5)O4)O3)[C@@H]1O
• InChI: InChI=1S/C63H95ClO20/c1-33(19-43(67)18-17-36(4)64)21-54-56(72)58-40(8)59(78-54)60(73)63(74)32-52(70)38(6)53(84-63)16-14-12-13-15-45-23-44(68)29-62(80-45)30-49(75-11)24-47(82-62)26-51(69)39(7)57(77-42(10)66)37(5)35(3)22-46-20-34(2)28-61(81-46)31-50(76-41(9)65)25-48(83-61)27-55(71)79-58/h13,15,17-18,34,37-40,43-50,52-54,56-60,67-68,70,72-74H,1,3-4,12,14,16,19-32H2,2,5-11H3/b15-13-,18-17+/t34-,37-,38-,39-,40-,43-,44+,45+,46-,47+,48-,49+,50+,52+,53-,54-,56-,57+,58-,59-,60+,61-,62-,63-/m1/s1
• InChIKey: RPESBFOMPJSYAC-IWGURQNKSA-N
• XLogP: 6.80
• TPSA: 281.96 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 20
• Rotatable Bonds: 9
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1207.89
LogP ≤ 5	6.80
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1R,3S,5R,9R,10R,11R,13R,14S,15R,17S,18R,19R,23Z,25R,27S,29S,31S,33S,36S,37S,38R,41R,43R,49S)-37-acetyloxy-11-[(4S,5E)-7-chloro-4-hydroxy-2-methylideneocta-5,7-dienyl]-10,14,15,17,27-pentahydroxy-31-methoxy-18,36,38,43,49-pentamethyl-39-methylidene-7,35-dioxo-8,12,45,46,47,48,50-heptaoxaheptacyclo[39.3.1.11,5.19,13.115,19.125,29.129,33]pentacont-23-en-3-yl] acetate?

The IUPAC name of [(1R,3S,5R,9R,10R,11R,13R,14S,15R,17S,18R,19R,23Z,25R,27S,29S,31S,33S,36S,37S,38R,41R,43R,49S)-37-acetyloxy-11-[(4S,5E)-7-chloro-4-hydroxy-2-methylideneocta-5,7-dienyl]-10,14,15,17,27-pentahydroxy-31-methoxy-18,36,38,43,49-pentamethyl-39-methylidene-7,35-dioxo-8,12,45,46,47,48,50-heptaoxaheptacyclo[39.3.1.11,5.19,13.115,19.125,29.129,33]pentacont-23-en-3-yl] acetate (CID 118547693) is [(1R,3S,5R,9R,10R,11R,13R,14S,15R,17S,18R,19R,23Z,25R,27S,29S,31S,33S,36S,37S,38R,41R,43R,49S)-37-acetyloxy-11-[(4S,5E)-7-chloro-4-hydroxy-2-methylideneocta-5,7-dienyl]-10,14,15,17,27-pentahydroxy-31-methoxy-18,36,38,43,49-pentamethyl-39-methylidene-7,35-dioxo-8,12,45,46,47,48,50-heptaoxaheptacyclo[39.3.1.11,5.19,13.115,19.125,29.129,33]pentacont-23-en-3-yl] acetate.

What is the SMILES notation for [(1R,3S,5R,9R,10R,11R,13R,14S,15R,17S,18R,19R,23Z,25R,27S,29S,31S,33S,36S,37S,38R,41R,43R,49S)-37-acetyloxy-11-[(4S,5E)-7-chloro-4-hydroxy-2-methylideneocta-5,7-dienyl]-10,14,15,17,27-pentahydroxy-31-methoxy-18,36,38,43,49-pentamethyl-39-methylidene-7,35-dioxo-8,12,45,46,47,48,50-heptaoxaheptacyclo[39.3.1.11,5.19,13.115,19.125,29.129,33]pentacont-23-en-3-yl] acetate?

The canonical SMILES for [(1R,3S,5R,9R,10R,11R,13R,14S,15R,17S,18R,19R,23Z,25R,27S,29S,31S,33S,36S,37S,38R,41R,43R,49S)-37-acetyloxy-11-[(4S,5E)-7-chloro-4-hydroxy-2-methylideneocta-5,7-dienyl]-10,14,15,17,27-pentahydroxy-31-methoxy-18,36,38,43,49-pentamethyl-39-methylidene-7,35-dioxo-8,12,45,46,47,48,50-heptaoxaheptacyclo[39.3.1.11,5.19,13.115,19.125,29.129,33]pentacont-23-en-3-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@H](C)C[C@H](CC(=C)[C@@H](C)[C@H](OC(C)=O)[C@H](C)C(=O)C[C@@H]5C[C@H](OC)C[C@@]6(C[C@@H](O)C[C@H](/C=C\CCC[C@H]7O[C@](O)(C[C@H](O)[C@H]7C)[C@H]2O)O6)O5)O4)O3)[C@@H]1O.

What is the InChIKey of [(1R,3S,5R,9R,10R,11R,13R,14S,15R,17S,18R,19R,23Z,25R,27S,29S,31S,33S,36S,37S,38R,41R,43R,49S)-37-acetyloxy-11-[(4S,5E)-7-chloro-4-hydroxy-2-methylideneocta-5,7-dienyl]-10,14,15,17,27-pentahydroxy-31-methoxy-18,36,38,43,49-pentamethyl-39-methylidene-7,35-dioxo-8,12,45,46,47,48,50-heptaoxaheptacyclo[39.3.1.11,5.19,13.115,19.125,29.129,33]pentacont-23-en-3-yl] acetate?

The InChIKey is RPESBFOMPJSYAC-IWGURQNKSA-N. The full InChI is InChI=1S/C63H95ClO20/c1-33(19-43(67)18-17-36(4)64)21-54-56(72)58-40(8)59(78-54)60(73)63(74)32-52(70)38(6)53(84-63)16-14-12-13-15-45-23-44(68)29-62(80-45)30-49(75-11)24-47(82-62)26-51(69)39(7)57(77-42(10)66)37(5)35(3)22-46-20-34(2)28-61(81-46)31-50(76-41(9)65)25-48(83-61)27-55(71)79-58/h13,15,17-18,34,37-40,43-50,52-54,56-60,67-68,70,72-74H,1,3-4,12,14,16,19-32H2,2,5-11H3/b15-13-,18-17+/t34-,37-,38-,39-,40-,43-,44+,45+,46-,47+,48-,49+,50+,52+,53-,54-,56-,57+,58-,59-,60+,61-,62-,63-/m1/s1.

What are the key properties of [(1R,3S,5R,9R,10R,11R,13R,14S,15R,17S,18R,19R,23Z,25R,27S,29S,31S,33S,36S,37S,38R,41R,43R,49S)-37-acetyloxy-11-[(4S,5E)-7-chloro-4-hydroxy-2-methylideneocta-5,7-dienyl]-10,14,15,17,27-pentahydroxy-31-methoxy-18,36,38,43,49-pentamethyl-39-methylidene-7,35-dioxo-8,12,45,46,47,48,50-heptaoxaheptacyclo[39.3.1.11,5.19,13.115,19.125,29.129,33]pentacont-23-en-3-yl] acetate?

[(1R,3S,5R,9R,10R,11R,13R,14S,15R,17S,18R,19R,23Z,25R,27S,29S,31S,33S,36S,37S,38R,41R,43R,49S)-37-acetyloxy-11-[(4S,5E)-7-chloro-4-hydroxy-2-methylideneocta-5,7-dienyl]-10,14,15,17,27-pentahydroxy-31-methoxy-18,36,38,43,49-pentamethyl-39-methylidene-7,35-dioxo-8,12,45,46,47,48,50-heptaoxaheptacyclo[39.3.1.11,5.19,13.115,19.125,29.129,33]pentacont-23-en-3-yl] acetate has a molecular weight of 1207.89 g/mol, XLogP of 6.80, 9 rotatable bonds, 6 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,3S,5R,9R,10R,11R,13R,14S,15R,17S,18R,19R,23Z,25R,27S,29S,31S,33S,36S,37S,38R,41R,43R,49S)-37-acetyloxy-11-[(4S,5E)-7-chloro-4-hydroxy-2-methylideneocta-5,7-dienyl]-10,14,15,17,27-pentahydroxy-31-methoxy-18,36,38,43,49-pentamethyl-39-methylidene-7,35-dioxo-8,12,45,46,47,48,50-heptaoxaheptacyclo[39.3.1.11,5.19,13.115,19.125,29.129,33]pentacont-23-en-3-yl] acetate is sourced from PubChem (CID 118547693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).