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

C33H54O8 — CID 58143022

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

2-[(1S,3Z,5R)-3-[(2E)-2-[(1R,7aR)-1-(6-hydroxy-6-methylheptan-2-yl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-hydroxy-2-methylidenecyclohexyl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 58143022) has the molecular formula C33H54O8 and a molecular weight of 578.79 g/mol. Its IUPAC name is 2-[(1S,3Z,5R)-3-[(2E)-2-[(1R,7aR)-1-(6-hydroxy-6-methylheptan-2-yl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-hydroxy-2-methylidenecyclohexyl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

• Compound Name: 2-[(1S,3Z,5R)-3-[(2E)-2-[(1R,7aR)-1-(6-hydroxy-6-methylheptan-2-yl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-hydroxy-2-methylidenecyclohexyl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
• PubChem CID: 58143022
• Molecular Formula: C33H54O8
• Molecular Weight: 578.79 g/mol
• Exact Mass: 578.38
• IUPAC Name: 2-[(1S,3Z,5R)-3-[(2E)-2-[(1R,7aR)-1-(6-hydroxy-6-methylheptan-2-yl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-hydroxy-2-methylidenecyclohexyl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
• SMILES: C=C1/C(=C\C=C2/CCC[C@@]3(C)C2CC[C@@H]3C(C)CCCC(C)(C)O)C[C@@H](O)C[C@@H]1OC1OC(CO)C(O)C(O)C1O
• InChI: InChI=1S/C33H54O8/c1-19(8-6-14-32(3,4)39)24-12-13-25-21(9-7-15-33(24,25)5)10-11-22-16-23(35)17-26(20(22)2)40-31-30(38)29(37)28(36)27(18-34)41-31/h10-11,19,23-31,34-39H,2,6-9,12-18H2,1,3-5H3/b21-10+,22-11-/t19?,23-,24-,25?,26+,27?,28?,29?,30?,31?,33-/m1/s1
• InChIKey: ZRZBHWYBPUFZBX-KELZIKPPSA-N
• XLogP: 3.53
• TPSA: 139.84 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.79
LogP ≤ 5	3.53
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 2-[(1S,3Z,5R)-3-[(2E)-2-[(1R,7aR)-1-(6-hydroxy-6-methylheptan-2-yl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-hydroxy-2-methylidenecyclohexyl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol (CID 58143022) is 2-[(1S,3Z,5R)-3-[(2E)-2-[(1R,7aR)-1-(6-hydroxy-6-methylheptan-2-yl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-hydroxy-2-methylidenecyclohexyl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol.

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

The canonical SMILES for 2-[(1S,3Z,5R)-3-[(2E)-2-[(1R,7aR)-1-(6-hydroxy-6-methylheptan-2-yl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-hydroxy-2-methylidenecyclohexyl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol is C=C1/C(=C\C=C2/CCC[C@@]3(C)C2CC[C@@H]3C(C)CCCC(C)(C)O)C[C@@H](O)C[C@@H]1OC1OC(CO)C(O)C(O)C1O.

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

The InChIKey is ZRZBHWYBPUFZBX-KELZIKPPSA-N. The full InChI is InChI=1S/C33H54O8/c1-19(8-6-14-32(3,4)39)24-12-13-25-21(9-7-15-33(24,25)5)10-11-22-16-23(35)17-26(20(22)2)40-31-30(38)29(37)28(36)27(18-34)41-31/h10-11,19,23-31,34-39H,2,6-9,12-18H2,1,3-5H3/b21-10+,22-11-/t19?,23-,24-,25?,26+,27?,28?,29?,30?,31?,33-/m1/s1.

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

2-[(1S,3Z,5R)-3-[(2E)-2-[(1R,7aR)-1-(6-hydroxy-6-methylheptan-2-yl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-hydroxy-2-methylidenecyclohexyl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 578.79 g/mol, XLogP of 3.53, 9 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1S,3Z,5R)-3-[(2E)-2-[(1R,7aR)-1-(6-hydroxy-6-methylheptan-2-yl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-hydroxy-2-methylidenecyclohexyl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 58143022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).