[(2S,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3,4-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl] (1R,2S,6R,7S,11S)-2,6-dimethyl-12-methylidenetricyclo[9.3.2.02,7]hexadecane-6-carboxylate

C38H62O17 — CID 139351537

About [(2S,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3,4-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl] (1R,2S,6R,7S,11S)-2,6-dimethyl-12-methylidenetricyclo[9.3.2.02,7]hexadecane-6-carboxylate

[(2S,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3,4-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl] (1R,2S,6R,7S,11S)-2,6-dimethyl-12-methylidenetricyclo[9.3.2.02,7]hexadecane-6-carboxylate (PubChem CID 139351537) has the molecular formula C38H62O17 and a molecular weight of 790.90 g/mol. Its IUPAC name is [(2S,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3,4-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl] (1R,2S,6R,7S,11S)-2,6-dimethyl-12-methylidenetricyclo[9.3.2.02,7]hexadecane-6-carboxylate.

Molecular Properties

• Compound Name: [(2S,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3,4-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl] (1R,2S,6R,7S,11S)-2,6-dimethyl-12-methylidenetricyclo[9.3.2.02,7]hexadecane-6-carboxylate
• PubChem CID: 139351537
• Molecular Formula: C38H62O17
• Molecular Weight: 790.90 g/mol
• Exact Mass: 790.40
• IUPAC Name: [(2S,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3,4-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl] (1R,2S,6R,7S,11S)-2,6-dimethyl-12-methylidenetricyclo[9.3.2.02,7]hexadecane-6-carboxylate
• SMILES: C=C1CC[C@H]2CC[C@@H]1CCC[C@H]1[C@@]2(C)CCC[C@@]1(C)C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
• InChI: InChI=1S/C38H62O17/c1-17-8-10-19-11-9-18(17)6-4-7-23-37(19,2)12-5-13-38(23,3)36(49)55-35-32(54-34-30(48)28(46)25(43)21(15-40)51-34)31(26(44)22(16-41)52-35)53-33-29(47)27(45)24(42)20(14-39)50-33/h18-35,39-48H,1,4-16H2,2-3H3/t18-,19-,20+,21+,22+,23-,24+,25+,26+,27-,28-,29+,30+,31-,32+,33-,34-,35-,37-,38+/m0/s1
• InChIKey: DZNFDGWDGDCFBR-IVOYASHGSA-N
• XLogP: -1.66
• TPSA: 274.75 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 17
• Rotatable Bonds: 9
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	790.90
LogP ≤ 5	-1.66
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3,4-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl] (1R,2S,6R,7S,11S)-2,6-dimethyl-12-methylidenetricyclo[9.3.2.02,7]hexadecane-6-carboxylate?

The IUPAC name of [(2S,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3,4-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl] (1R,2S,6R,7S,11S)-2,6-dimethyl-12-methylidenetricyclo[9.3.2.02,7]hexadecane-6-carboxylate (CID 139351537) is [(2S,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3,4-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl] (1R,2S,6R,7S,11S)-2,6-dimethyl-12-methylidenetricyclo[9.3.2.02,7]hexadecane-6-carboxylate.

What is the SMILES notation for [(2S,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3,4-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl] (1R,2S,6R,7S,11S)-2,6-dimethyl-12-methylidenetricyclo[9.3.2.02,7]hexadecane-6-carboxylate?

The canonical SMILES for [(2S,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3,4-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl] (1R,2S,6R,7S,11S)-2,6-dimethyl-12-methylidenetricyclo[9.3.2.02,7]hexadecane-6-carboxylate is C=C1CC[C@H]2CC[C@@H]1CCC[C@H]1[C@@]2(C)CCC[C@@]1(C)C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O.

What is the InChIKey of [(2S,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3,4-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl] (1R,2S,6R,7S,11S)-2,6-dimethyl-12-methylidenetricyclo[9.3.2.02,7]hexadecane-6-carboxylate?

The InChIKey is DZNFDGWDGDCFBR-IVOYASHGSA-N. The full InChI is InChI=1S/C38H62O17/c1-17-8-10-19-11-9-18(17)6-4-7-23-37(19,2)12-5-13-38(23,3)36(49)55-35-32(54-34-30(48)28(46)25(43)21(15-40)51-34)31(26(44)22(16-41)52-35)53-33-29(47)27(45)24(42)20(14-39)50-33/h18-35,39-48H,1,4-16H2,2-3H3/t18-,19-,20+,21+,22+,23-,24+,25+,26+,27-,28-,29+,30+,31-,32+,33-,34-,35-,37-,38+/m0/s1.

What are the key properties of [(2S,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3,4-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl] (1R,2S,6R,7S,11S)-2,6-dimethyl-12-methylidenetricyclo[9.3.2.02,7]hexadecane-6-carboxylate?

[(2S,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3,4-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl] (1R,2S,6R,7S,11S)-2,6-dimethyl-12-methylidenetricyclo[9.3.2.02,7]hexadecane-6-carboxylate has a molecular weight of 790.90 g/mol, XLogP of -1.66, 9 rotatable bonds, 10 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3,4-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl] (1R,2S,6R,7S,11S)-2,6-dimethyl-12-methylidenetricyclo[9.3.2.02,7]hexadecane-6-carboxylate is sourced from PubChem (CID 139351537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).