(1S,3R,5S,6E,10R,11S,14R,16R,18S,20R,22S,23Z,28S,29S,30R,32S,33S,34R,36R,37R,38R,42S,44R,47S,51S)-3,20,30,32,33,37,44-heptahydroxy-36-[(5E)-4-hydroxy-2-methylideneocta-5,7-dienyl]-16-methoxy-3,11,29,47,51-pentamethyl-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-diene-12,40-dione

C59H90O19 — CID 163023887

About (1S,3R,5S,6E,10R,11S,14R,16R,18S,20R,22S,23Z,28S,29S,30R,32S,33S,34R,36R,37R,38R,42S,44R,47S,51S)-3,20,30,32,33,37,44-heptahydroxy-36-[(5E)-4-hydroxy-2-methylideneocta-5,7-dienyl]-16-methoxy-3,11,29,47,51-pentamethyl-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-diene-12,40-dione

(1S,3R,5S,6E,10R,11S,14R,16R,18S,20R,22S,23Z,28S,29S,30R,32S,33S,34R,36R,37R,38R,42S,44R,47S,51S)-3,20,30,32,33,37,44-heptahydroxy-36-[(5E)-4-hydroxy-2-methylideneocta-5,7-dienyl]-16-methoxy-3,11,29,47,51-pentamethyl-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-diene-12,40-dione (PubChem CID 163023887) has the molecular formula C59H90O19 and a molecular weight of 1103.35 g/mol. Its IUPAC name is (1S,3R,5S,6E,10R,11S,14R,16R,18S,20R,22S,23Z,28S,29S,30R,32S,33S,34R,36R,37R,38R,42S,44R,47S,51S)-3,20,30,32,33,37,44-heptahydroxy-36-[(5E)-4-hydroxy-2-methylideneocta-5,7-dienyl]-16-methoxy-3,11,29,47,51-pentamethyl-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-diene-12,40-dione.

Molecular Properties

• Compound Name: (1S,3R,5S,6E,10R,11S,14R,16R,18S,20R,22S,23Z,28S,29S,30R,32S,33S,34R,36R,37R,38R,42S,44R,47S,51S)-3,20,30,32,33,37,44-heptahydroxy-36-[(5E)-4-hydroxy-2-methylideneocta-5,7-dienyl]-16-methoxy-3,11,29,47,51-pentamethyl-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-diene-12,40-dione
• PubChem CID: 163023887
• Molecular Formula: C59H90O19
• Molecular Weight: 1103.35 g/mol
• Exact Mass: 1102.61
• IUPAC Name: (1S,3R,5S,6E,10R,11S,14R,16R,18S,20R,22S,23Z,28S,29S,30R,32S,33S,34R,36R,37R,38R,42S,44R,47S,51S)-3,20,30,32,33,37,44-heptahydroxy-36-[(5E)-4-hydroxy-2-methylideneocta-5,7-dienyl]-16-methoxy-3,11,29,47,51-pentamethyl-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-diene-12,40-dione
• SMILES: C=C/C=C/C(O)CC(=C)C[C@H]1O[C@@H]2[C@H](C)[C@@H](OC(=O)C[C@@H]3C[C@@H](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/C59H90O19/c1-9-10-14-38(60)17-32(2)18-49-51(66)53-36(6)54(72-49)55(67)59(69)29-47(64)34(4)48(78-59)16-13-11-12-15-41-20-39(61)25-57(74-41)28-44(70-8)22-43(75-57)23-46(63)35(5)52-33(3)37(30-71-52)19-45-27-56(7,68)31-58(77-45)26-40(62)21-42(76-58)24-50(65)73-53/h9-10,12,14-15,19,33-36,38-45,47-49,51-55,60-62,64,66-69H,1-2,11,13,16-18,20-31H2,3-8H3/b14-10+,15-12-,37-19+/t33-,34-,35+,36+,38?,39+,40+,41+,42-,43+,44+,45+,47+,48-,49+,51+,52+,53+,54+,55-,56+,57+,58-,59-/m0/s1
• InChIKey: BTCJGYMVVGSTDN-NLAFUPQBSA-N
• XLogP: 4.22
• TPSA: 279.05 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 19
• Rotatable Bonds: 7
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1103.35
LogP ≤ 5	4.22
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	19

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,6E,10R,11S,14R,16R,18S,20R,22S,23Z,28S,29S,30R,32S,33S,34R,36R,37R,38R,42S,44R,47S,51S)-3,20,30,32,33,37,44-heptahydroxy-36-[(5E)-4-hydroxy-2-methylideneocta-5,7-dienyl]-16-methoxy-3,11,29,47,51-pentamethyl-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-diene-12,40-dione?

The IUPAC name of (1S,3R,5S,6E,10R,11S,14R,16R,18S,20R,22S,23Z,28S,29S,30R,32S,33S,34R,36R,37R,38R,42S,44R,47S,51S)-3,20,30,32,33,37,44-heptahydroxy-36-[(5E)-4-hydroxy-2-methylideneocta-5,7-dienyl]-16-methoxy-3,11,29,47,51-pentamethyl-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-diene-12,40-dione (CID 163023887) is (1S,3R,5S,6E,10R,11S,14R,16R,18S,20R,22S,23Z,28S,29S,30R,32S,33S,34R,36R,37R,38R,42S,44R,47S,51S)-3,20,30,32,33,37,44-heptahydroxy-36-[(5E)-4-hydroxy-2-methylideneocta-5,7-dienyl]-16-methoxy-3,11,29,47,51-pentamethyl-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-diene-12,40-dione.

What is the SMILES notation for (1S,3R,5S,6E,10R,11S,14R,16R,18S,20R,22S,23Z,28S,29S,30R,32S,33S,34R,36R,37R,38R,42S,44R,47S,51S)-3,20,30,32,33,37,44-heptahydroxy-36-[(5E)-4-hydroxy-2-methylideneocta-5,7-dienyl]-16-methoxy-3,11,29,47,51-pentamethyl-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-diene-12,40-dione?

The canonical SMILES for (1S,3R,5S,6E,10R,11S,14R,16R,18S,20R,22S,23Z,28S,29S,30R,32S,33S,34R,36R,37R,38R,42S,44R,47S,51S)-3,20,30,32,33,37,44-heptahydroxy-36-[(5E)-4-hydroxy-2-methylideneocta-5,7-dienyl]-16-methoxy-3,11,29,47,51-pentamethyl-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-diene-12,40-dione is C=C/C=C/C(O)CC(=C)C[C@H]1O[C@@H]2[C@H](C)[C@@H](OC(=O)C[C@@H]3C[C@@H](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,6E,10R,11S,14R,16R,18S,20R,22S,23Z,28S,29S,30R,32S,33S,34R,36R,37R,38R,42S,44R,47S,51S)-3,20,30,32,33,37,44-heptahydroxy-36-[(5E)-4-hydroxy-2-methylideneocta-5,7-dienyl]-16-methoxy-3,11,29,47,51-pentamethyl-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-diene-12,40-dione?

The InChIKey is BTCJGYMVVGSTDN-NLAFUPQBSA-N. The full InChI is InChI=1S/C59H90O19/c1-9-10-14-38(60)17-32(2)18-49-51(66)53-36(6)54(72-49)55(67)59(69)29-47(64)34(4)48(78-59)16-13-11-12-15-41-20-39(61)25-57(74-41)28-44(70-8)22-43(75-57)23-46(63)35(5)52-33(3)37(30-71-52)19-45-27-56(7,68)31-58(77-45)26-40(62)21-42(76-58)24-50(65)73-53/h9-10,12,14-15,19,33-36,38-45,47-49,51-55,60-62,64,66-69H,1-2,11,13,16-18,20-31H2,3-8H3/b14-10+,15-12-,37-19+/t33-,34-,35+,36+,38?,39+,40+,41+,42-,43+,44+,45+,47+,48-,49+,51+,52+,53+,54+,55-,56+,57+,58-,59-/m0/s1.

What are the key properties of (1S,3R,5S,6E,10R,11S,14R,16R,18S,20R,22S,23Z,28S,29S,30R,32S,33S,34R,36R,37R,38R,42S,44R,47S,51S)-3,20,30,32,33,37,44-heptahydroxy-36-[(5E)-4-hydroxy-2-methylideneocta-5,7-dienyl]-16-methoxy-3,11,29,47,51-pentamethyl-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-diene-12,40-dione?

(1S,3R,5S,6E,10R,11S,14R,16R,18S,20R,22S,23Z,28S,29S,30R,32S,33S,34R,36R,37R,38R,42S,44R,47S,51S)-3,20,30,32,33,37,44-heptahydroxy-36-[(5E)-4-hydroxy-2-methylideneocta-5,7-dienyl]-16-methoxy-3,11,29,47,51-pentamethyl-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-diene-12,40-dione has a molecular weight of 1103.35 g/mol, XLogP of 4.22, 7 rotatable bonds, 8 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,3R,5S,6E,10R,11S,14R,16R,18S,20R,22S,23Z,28S,29S,30R,32S,33S,34R,36R,37R,38R,42S,44R,47S,51S)-3,20,30,32,33,37,44-heptahydroxy-36-[(5E)-4-hydroxy-2-methylideneocta-5,7-dienyl]-16-methoxy-3,11,29,47,51-pentamethyl-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-diene-12,40-dione is sourced from PubChem (CID 163023887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).