(1S,2R,4R,6R,8S,11S,12S,15R,16R)-16-[(2R,5R)-5-hydroxy-5,6,6-trimethylheptan-2-yl]-7,7,11,15-tetramethyl-8-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,20-dioxahexacyclo[10.6.2.01,15.02,4.02,12.06,11]icosan-19-one

C38H62O10 — CID 163106379

About (1S,2R,4R,6R,8S,11S,12S,15R,16R)-16-[(2R,5R)-5-hydroxy-5,6,6-trimethylheptan-2-yl]-7,7,11,15-tetramethyl-8-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,20-dioxahexacyclo[10.6.2.01,15.02,4.02,12.06,11]icosan-19-one

(1S,2R,4R,6R,8S,11S,12S,15R,16R)-16-[(2R,5R)-5-hydroxy-5,6,6-trimethylheptan-2-yl]-7,7,11,15-tetramethyl-8-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,20-dioxahexacyclo[10.6.2.01,15.02,4.02,12.06,11]icosan-19-one (PubChem CID 163106379) has the molecular formula C38H62O10 and a molecular weight of 678.90 g/mol. Its IUPAC name is (1S,2R,4R,6R,8S,11S,12S,15R,16R)-16-[(2R,5R)-5-hydroxy-5,6,6-trimethylheptan-2-yl]-7,7,11,15-tetramethyl-8-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,20-dioxahexacyclo[10.6.2.01,15.02,4.02,12.06,11]icosan-19-one.

Molecular Properties

• Compound Name: (1S,2R,4R,6R,8S,11S,12S,15R,16R)-16-[(2R,5R)-5-hydroxy-5,6,6-trimethylheptan-2-yl]-7,7,11,15-tetramethyl-8-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,20-dioxahexacyclo[10.6.2.01,15.02,4.02,12.06,11]icosan-19-one
• PubChem CID: 163106379
• Molecular Formula: C38H62O10
• Molecular Weight: 678.90 g/mol
• Exact Mass: 678.43
• IUPAC Name: (1S,2R,4R,6R,8S,11S,12S,15R,16R)-16-[(2R,5R)-5-hydroxy-5,6,6-trimethylheptan-2-yl]-7,7,11,15-tetramethyl-8-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,20-dioxahexacyclo[10.6.2.01,15.02,4.02,12.06,11]icosan-19-one
• SMILES: C[C@H](CC[C@@](C)(O)C(C)(C)C)[C@H]1CC[C@]23C(=O)O[C@]4(CC[C@]12C)[C@@]31O[C@@H]1C[C@@H]1C(C)(C)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)CC[C@@]14C
• InChI: InChI=1S/C38H62O10/c1-20(10-14-35(9,44)31(2,3)4)21-11-15-36-30(43)48-37(17-16-33(21,36)7)34(8)13-12-24(32(5,6)23(34)18-25-38(36,37)47-25)46-29-28(42)27(41)26(40)22(19-39)45-29/h20-29,39-42,44H,10-19H2,1-9H3/t20-,21-,22-,23-,24+,25-,26+,27+,28-,29+,33-,34+,35-,36+,37+,38+/m1/s1
• InChIKey: VZPZSJWEAGSANO-BDPXMTKESA-N
• XLogP: 3.86
• TPSA: 158.44 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	678.90
LogP ≤ 5	3.86
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'saponine_derivative', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1S,2R,4R,6R,8S,11S,12S,15R,16R)-16-[(2R,5R)-5-hydroxy-5,6,6-trimethylheptan-2-yl]-7,7,11,15-tetramethyl-8-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,20-dioxahexacyclo[10.6.2.01,15.02,4.02,12.06,11]icosan-19-one?

The IUPAC name of (1S,2R,4R,6R,8S,11S,12S,15R,16R)-16-[(2R,5R)-5-hydroxy-5,6,6-trimethylheptan-2-yl]-7,7,11,15-tetramethyl-8-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,20-dioxahexacyclo[10.6.2.01,15.02,4.02,12.06,11]icosan-19-one (CID 163106379) is (1S,2R,4R,6R,8S,11S,12S,15R,16R)-16-[(2R,5R)-5-hydroxy-5,6,6-trimethylheptan-2-yl]-7,7,11,15-tetramethyl-8-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,20-dioxahexacyclo[10.6.2.01,15.02,4.02,12.06,11]icosan-19-one.

What is the SMILES notation for (1S,2R,4R,6R,8S,11S,12S,15R,16R)-16-[(2R,5R)-5-hydroxy-5,6,6-trimethylheptan-2-yl]-7,7,11,15-tetramethyl-8-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,20-dioxahexacyclo[10.6.2.01,15.02,4.02,12.06,11]icosan-19-one?

The canonical SMILES for (1S,2R,4R,6R,8S,11S,12S,15R,16R)-16-[(2R,5R)-5-hydroxy-5,6,6-trimethylheptan-2-yl]-7,7,11,15-tetramethyl-8-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,20-dioxahexacyclo[10.6.2.01,15.02,4.02,12.06,11]icosan-19-one is C[C@H](CC[C@@](C)(O)C(C)(C)C)[C@H]1CC[C@]23C(=O)O[C@]4(CC[C@]12C)[C@@]31O[C@@H]1C[C@@H]1C(C)(C)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)CC[C@@]14C.

What is the InChIKey of (1S,2R,4R,6R,8S,11S,12S,15R,16R)-16-[(2R,5R)-5-hydroxy-5,6,6-trimethylheptan-2-yl]-7,7,11,15-tetramethyl-8-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,20-dioxahexacyclo[10.6.2.01,15.02,4.02,12.06,11]icosan-19-one?

The InChIKey is VZPZSJWEAGSANO-BDPXMTKESA-N. The full InChI is InChI=1S/C38H62O10/c1-20(10-14-35(9,44)31(2,3)4)21-11-15-36-30(43)48-37(17-16-33(21,36)7)34(8)13-12-24(32(5,6)23(34)18-25-38(36,37)47-25)46-29-28(42)27(41)26(40)22(19-39)45-29/h20-29,39-42,44H,10-19H2,1-9H3/t20-,21-,22-,23-,24+,25-,26+,27+,28-,29+,33-,34+,35-,36+,37+,38+/m1/s1.

What are the key properties of (1S,2R,4R,6R,8S,11S,12S,15R,16R)-16-[(2R,5R)-5-hydroxy-5,6,6-trimethylheptan-2-yl]-7,7,11,15-tetramethyl-8-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,20-dioxahexacyclo[10.6.2.01,15.02,4.02,12.06,11]icosan-19-one?

(1S,2R,4R,6R,8S,11S,12S,15R,16R)-16-[(2R,5R)-5-hydroxy-5,6,6-trimethylheptan-2-yl]-7,7,11,15-tetramethyl-8-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,20-dioxahexacyclo[10.6.2.01,15.02,4.02,12.06,11]icosan-19-one has a molecular weight of 678.90 g/mol, XLogP of 3.86, 7 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2R,4R,6R,8S,11S,12S,15R,16R)-16-[(2R,5R)-5-hydroxy-5,6,6-trimethylheptan-2-yl]-7,7,11,15-tetramethyl-8-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,20-dioxahexacyclo[10.6.2.01,15.02,4.02,12.06,11]icosan-19-one is sourced from PubChem (CID 163106379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).