[(1S,2S,4S,5R,6R,9S,13S,16S,18R)-6-(1-acetyloxy-4-methylpent-4-enyl)-16-[(2S,3R,4S,5R)-3-[(2S,3R,4R,5S,6R)-5-[(2S,3R,4S,5R)-4-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-2,6,13,17,17-pentamethyl-8-oxo-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-11-en-4-yl] acetate

C62H96O28 — CID 163147499

About [(1S,2S,4S,5R,6R,9S,13S,16S,18R)-6-(1-acetyloxy-4-methylpent-4-enyl)-16-[(2S,3R,4S,5R)-3-[(2S,3R,4R,5S,6R)-5-[(2S,3R,4S,5R)-4-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-2,6,13,17,17-pentamethyl-8-oxo-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-11-en-4-yl] acetate

[(1S,2S,4S,5R,6R,9S,13S,16S,18R)-6-(1-acetyloxy-4-methylpent-4-enyl)-16-[(2S,3R,4S,5R)-3-[(2S,3R,4R,5S,6R)-5-[(2S,3R,4S,5R)-4-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-2,6,13,17,17-pentamethyl-8-oxo-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-11-en-4-yl] acetate (PubChem CID 163147499) has the molecular formula C62H96O28 and a molecular weight of 1289.42 g/mol. Its IUPAC name is [(1S,2S,4S,5R,6R,9S,13S,16S,18R)-6-(1-acetyloxy-4-methylpent-4-enyl)-16-[(2S,3R,4S,5R)-3-[(2S,3R,4R,5S,6R)-5-[(2S,3R,4S,5R)-4-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-2,6,13,17,17-pentamethyl-8-oxo-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-11-en-4-yl] acetate.

Molecular Properties

• Compound Name: [(1S,2S,4S,5R,6R,9S,13S,16S,18R)-6-(1-acetyloxy-4-methylpent-4-enyl)-16-[(2S,3R,4S,5R)-3-[(2S,3R,4R,5S,6R)-5-[(2S,3R,4S,5R)-4-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-2,6,13,17,17-pentamethyl-8-oxo-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-11-en-4-yl] acetate
• PubChem CID: 163147499
• Molecular Formula: C62H96O28
• Molecular Weight: 1289.42 g/mol
• Exact Mass: 1288.61
• IUPAC Name: [(1S,2S,4S,5R,6R,9S,13S,16S,18R)-6-(1-acetyloxy-4-methylpent-4-enyl)-16-[(2S,3R,4S,5R)-3-[(2S,3R,4R,5S,6R)-5-[(2S,3R,4S,5R)-4-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-2,6,13,17,17-pentamethyl-8-oxo-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-11-en-4-yl] acetate
• SMILES: C=C(C)CCC(OC(C)=O)[C@]1(C)OC(=O)[C@]23CC=C4[C@@H](CC[C@H]5C(C)(C)[C@@H](O[C@@H]6OC[C@@H](O[C@@H]7OC[C@@H](O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O[C@@H]6O[C@H](C)[C@@H](O[C@@H]7OC[C@@H](O)[C@H](O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](OC)[C@H]8O)[C@H]7O)[C@H](O)[C@H]6O)CC[C@]45C)[C@]2(C)C[C@H](OC(C)=O)[C@H]13
• InChI: InChI=1S/C62H96O28/c1-25(2)12-15-38(83-28(5)65)61(10)51-33(82-27(4)64)20-60(9)30-13-14-36-58(6,7)37(17-18-59(36,8)29(30)16-19-62(51,60)57(76)90-61)86-56-50(41(70)35(24-80-56)85-52-43(72)39(68)31(66)22-78-52)89-54-44(73)42(71)47(26(3)81-54)87-53-45(74)48(32(67)23-79-53)88-55-46(75)49(77-11)40(69)34(21-63)84-55/h16,26,30-56,63,66-75H,1,12-15,17-24H2,2-11H3/t26-,30-,31-,32-,33+,34-,35-,36+,37+,38?,39+,40-,41+,42-,43-,44-,45-,46-,47-,48+,49+,50-,51-,52+,53+,54+,55+,56+,59-,60+,61+,62-/m1/s1
• InChIKey: MCTIYGUHAPXJOK-GFOZRLKPSA-N
• XLogP: -1.20
• TPSA: 402.96 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 28
• Rotatable Bonds: 18
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1289.42
LogP ≤ 5	-1.20
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,4S,5R,6R,9S,13S,16S,18R)-6-(1-acetyloxy-4-methylpent-4-enyl)-16-[(2S,3R,4S,5R)-3-[(2S,3R,4R,5S,6R)-5-[(2S,3R,4S,5R)-4-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-2,6,13,17,17-pentamethyl-8-oxo-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-11-en-4-yl] acetate?

The IUPAC name of [(1S,2S,4S,5R,6R,9S,13S,16S,18R)-6-(1-acetyloxy-4-methylpent-4-enyl)-16-[(2S,3R,4S,5R)-3-[(2S,3R,4R,5S,6R)-5-[(2S,3R,4S,5R)-4-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-2,6,13,17,17-pentamethyl-8-oxo-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-11-en-4-yl] acetate (CID 163147499) is [(1S,2S,4S,5R,6R,9S,13S,16S,18R)-6-(1-acetyloxy-4-methylpent-4-enyl)-16-[(2S,3R,4S,5R)-3-[(2S,3R,4R,5S,6R)-5-[(2S,3R,4S,5R)-4-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-2,6,13,17,17-pentamethyl-8-oxo-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-11-en-4-yl] acetate.

What is the SMILES notation for [(1S,2S,4S,5R,6R,9S,13S,16S,18R)-6-(1-acetyloxy-4-methylpent-4-enyl)-16-[(2S,3R,4S,5R)-3-[(2S,3R,4R,5S,6R)-5-[(2S,3R,4S,5R)-4-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-2,6,13,17,17-pentamethyl-8-oxo-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-11-en-4-yl] acetate?

The canonical SMILES for [(1S,2S,4S,5R,6R,9S,13S,16S,18R)-6-(1-acetyloxy-4-methylpent-4-enyl)-16-[(2S,3R,4S,5R)-3-[(2S,3R,4R,5S,6R)-5-[(2S,3R,4S,5R)-4-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-2,6,13,17,17-pentamethyl-8-oxo-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-11-en-4-yl] acetate is C=C(C)CCC(OC(C)=O)[C@]1(C)OC(=O)[C@]23CC=C4[C@@H](CC[C@H]5C(C)(C)[C@@H](O[C@@H]6OC[C@@H](O[C@@H]7OC[C@@H](O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O[C@@H]6O[C@H](C)[C@@H](O[C@@H]7OC[C@@H](O)[C@H](O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](OC)[C@H]8O)[C@H]7O)[C@H](O)[C@H]6O)CC[C@]45C)[C@]2(C)C[C@H](OC(C)=O)[C@H]13.

What is the InChIKey of [(1S,2S,4S,5R,6R,9S,13S,16S,18R)-6-(1-acetyloxy-4-methylpent-4-enyl)-16-[(2S,3R,4S,5R)-3-[(2S,3R,4R,5S,6R)-5-[(2S,3R,4S,5R)-4-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-2,6,13,17,17-pentamethyl-8-oxo-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-11-en-4-yl] acetate?

The InChIKey is MCTIYGUHAPXJOK-GFOZRLKPSA-N. The full InChI is InChI=1S/C62H96O28/c1-25(2)12-15-38(83-28(5)65)61(10)51-33(82-27(4)64)20-60(9)30-13-14-36-58(6,7)37(17-18-59(36,8)29(30)16-19-62(51,60)57(76)90-61)86-56-50(41(70)35(24-80-56)85-52-43(72)39(68)31(66)22-78-52)89-54-44(73)42(71)47(26(3)81-54)87-53-45(74)48(32(67)23-79-53)88-55-46(75)49(77-11)40(69)34(21-63)84-55/h16,26,30-56,63,66-75H,1,12-15,17-24H2,2-11H3/t26-,30-,31-,32-,33+,34-,35-,36+,37+,38?,39+,40-,41+,42-,43-,44-,45-,46-,47-,48+,49+,50-,51-,52+,53+,54+,55+,56+,59-,60+,61+,62-/m1/s1.

What are the key properties of [(1S,2S,4S,5R,6R,9S,13S,16S,18R)-6-(1-acetyloxy-4-methylpent-4-enyl)-16-[(2S,3R,4S,5R)-3-[(2S,3R,4R,5S,6R)-5-[(2S,3R,4S,5R)-4-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-2,6,13,17,17-pentamethyl-8-oxo-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-11-en-4-yl] acetate?

[(1S,2S,4S,5R,6R,9S,13S,16S,18R)-6-(1-acetyloxy-4-methylpent-4-enyl)-16-[(2S,3R,4S,5R)-3-[(2S,3R,4R,5S,6R)-5-[(2S,3R,4S,5R)-4-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-2,6,13,17,17-pentamethyl-8-oxo-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-11-en-4-yl] acetate has a molecular weight of 1289.42 g/mol, XLogP of -1.20, 18 rotatable bonds, 11 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,2S,4S,5R,6R,9S,13S,16S,18R)-6-(1-acetyloxy-4-methylpent-4-enyl)-16-[(2S,3R,4S,5R)-3-[(2S,3R,4R,5S,6R)-5-[(2S,3R,4S,5R)-4-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-2,6,13,17,17-pentamethyl-8-oxo-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-11-en-4-yl] acetate is sourced from PubChem (CID 163147499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).