(2S,3R,4S,6R)-2-[(2R,3S,4R,5R)-6-[(1R,5S)-3-[2-[(1R,3aS,7aR)-7a-methyl-1-(6-methylheptan-2-yl)-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-hydroxy-4-methylidenecyclohexyl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

C39H64O12 — CID 154735105

About (2S,3R,4S,6R)-2-[(2R,3S,4R,5R)-6-[(1R,5S)-3-[2-[(1R,3aS,7aR)-7a-methyl-1-(6-methylheptan-2-yl)-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-hydroxy-4-methylidenecyclohexyl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

(2S,3R,4S,6R)-2-[(2R,3S,4R,5R)-6-[(1R,5S)-3-[2-[(1R,3aS,7aR)-7a-methyl-1-(6-methylheptan-2-yl)-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-hydroxy-4-methylidenecyclohexyl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 154735105) has the molecular formula C39H64O12 and a molecular weight of 724.93 g/mol. Its IUPAC name is (2S,3R,4S,6R)-2-[(2R,3S,4R,5R)-6-[(1R,5S)-3-[2-[(1R,3aS,7aR)-7a-methyl-1-(6-methylheptan-2-yl)-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-hydroxy-4-methylidenecyclohexyl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

• Compound Name: (2S,3R,4S,6R)-2-[(2R,3S,4R,5R)-6-[(1R,5S)-3-[2-[(1R,3aS,7aR)-7a-methyl-1-(6-methylheptan-2-yl)-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-hydroxy-4-methylidenecyclohexyl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
• PubChem CID: 154735105
• Molecular Formula: C39H64O12
• Molecular Weight: 724.93 g/mol
• Exact Mass: 724.44
• IUPAC Name: (2S,3R,4S,6R)-2-[(2R,3S,4R,5R)-6-[(1R,5S)-3-[2-[(1R,3aS,7aR)-7a-methyl-1-(6-methylheptan-2-yl)-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-hydroxy-4-methylidenecyclohexyl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
• SMILES: C=C1C(=CC=C2CCC[C@]3(C)[C@@H](C(C)CCCC(C)C)CC[C@@H]23)C[C@@H](OC2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)C(O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)C[C@@H]1O
• InChI: InChI=1S/C39H64O12/c1-20(2)8-6-9-21(3)26-13-14-27-23(10-7-15-39(26,27)5)11-12-24-16-25(17-28(42)22(24)4)48-37-35(47)33(45)36(30(19-41)50-37)51-38-34(46)32(44)31(43)29(18-40)49-38/h11-12,20-21,25-38,40-47H,4,6-10,13-19H2,1-3,5H3/t21?,25-,26-,27+,28+,29-,30-,31?,32+,33-,34-,35-,36-,37?,38+,39-/m1/s1
• InChIKey: YEPVLSBVPOTXGK-ACMNSFCSSA-N
• XLogP: 2.24
• TPSA: 198.76 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	724.93
LogP ≤ 5	2.24
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,6R)-2-[(2R,3S,4R,5R)-6-[(1R,5S)-3-[2-[(1R,3aS,7aR)-7a-methyl-1-(6-methylheptan-2-yl)-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-hydroxy-4-methylidenecyclohexyl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?

The IUPAC name of (2S,3R,4S,6R)-2-[(2R,3S,4R,5R)-6-[(1R,5S)-3-[2-[(1R,3aS,7aR)-7a-methyl-1-(6-methylheptan-2-yl)-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-hydroxy-4-methylidenecyclohexyl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol (CID 154735105) is (2S,3R,4S,6R)-2-[(2R,3S,4R,5R)-6-[(1R,5S)-3-[2-[(1R,3aS,7aR)-7a-methyl-1-(6-methylheptan-2-yl)-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-hydroxy-4-methylidenecyclohexyl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol.

What is the SMILES notation for (2S,3R,4S,6R)-2-[(2R,3S,4R,5R)-6-[(1R,5S)-3-[2-[(1R,3aS,7aR)-7a-methyl-1-(6-methylheptan-2-yl)-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-hydroxy-4-methylidenecyclohexyl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?

The canonical SMILES for (2S,3R,4S,6R)-2-[(2R,3S,4R,5R)-6-[(1R,5S)-3-[2-[(1R,3aS,7aR)-7a-methyl-1-(6-methylheptan-2-yl)-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-hydroxy-4-methylidenecyclohexyl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol is C=C1C(=CC=C2CCC[C@]3(C)[C@@H](C(C)CCCC(C)C)CC[C@@H]23)C[C@@H](OC2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)C(O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)C[C@@H]1O.

What is the InChIKey of (2S,3R,4S,6R)-2-[(2R,3S,4R,5R)-6-[(1R,5S)-3-[2-[(1R,3aS,7aR)-7a-methyl-1-(6-methylheptan-2-yl)-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-hydroxy-4-methylidenecyclohexyl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?

The InChIKey is YEPVLSBVPOTXGK-ACMNSFCSSA-N. The full InChI is InChI=1S/C39H64O12/c1-20(2)8-6-9-21(3)26-13-14-27-23(10-7-15-39(26,27)5)11-12-24-16-25(17-28(42)22(24)4)48-37-35(47)33(45)36(30(19-41)50-37)51-38-34(46)32(44)31(43)29(18-40)49-38/h11-12,20-21,25-38,40-47H,4,6-10,13-19H2,1-3,5H3/t21?,25-,26-,27+,28+,29-,30-,31?,32+,33-,34-,35-,36-,37?,38+,39-/m1/s1.

What are the key properties of (2S,3R,4S,6R)-2-[(2R,3S,4R,5R)-6-[(1R,5S)-3-[2-[(1R,3aS,7aR)-7a-methyl-1-(6-methylheptan-2-yl)-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-hydroxy-4-methylidenecyclohexyl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?

(2S,3R,4S,6R)-2-[(2R,3S,4R,5R)-6-[(1R,5S)-3-[2-[(1R,3aS,7aR)-7a-methyl-1-(6-methylheptan-2-yl)-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-hydroxy-4-methylidenecyclohexyl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 724.93 g/mol, XLogP of 2.24, 12 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R,4S,6R)-2-[(2R,3S,4R,5R)-6-[(1R,5S)-3-[2-[(1R,3aS,7aR)-7a-methyl-1-(6-methylheptan-2-yl)-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-hydroxy-4-methylidenecyclohexyl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 154735105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).