(4S,5S)-5-[(2R)-2-[(1R,3aS,7aR)-4-[2-[(3R,4S,5R)-3,5-dihydroxy-4-(3-hydroxypropoxy)-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl]-3-methylidene-4-(2-methylpropyl)oxolan-2-one

C34H52O6 — CID 91580658

About (4S,5S)-5-[(2R)-2-[(1R,3aS,7aR)-4-[2-[(3R,4S,5R)-3,5-dihydroxy-4-(3-hydroxypropoxy)-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl]-3-methylidene-4-(2-methylpropyl)oxolan-2-one

(4S,5S)-5-[(2R)-2-[(1R,3aS,7aR)-4-[2-[(3R,4S,5R)-3,5-dihydroxy-4-(3-hydroxypropoxy)-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl]-3-methylidene-4-(2-methylpropyl)oxolan-2-one (PubChem CID 91580658) has the molecular formula C34H52O6 and a molecular weight of 556.78 g/mol. Its IUPAC name is (4S,5S)-5-[(2R)-2-[(1R,3aS,7aR)-4-[2-[(3R,4S,5R)-3,5-dihydroxy-4-(3-hydroxypropoxy)-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl]-3-methylidene-4-(2-methylpropyl)oxolan-2-one.

Molecular Properties

• Compound Name: (4S,5S)-5-[(2R)-2-[(1R,3aS,7aR)-4-[2-[(3R,4S,5R)-3,5-dihydroxy-4-(3-hydroxypropoxy)-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl]-3-methylidene-4-(2-methylpropyl)oxolan-2-one
• PubChem CID: 91580658
• Molecular Formula: C34H52O6
• Molecular Weight: 556.78 g/mol
• Exact Mass: 556.38
• IUPAC Name: (4S,5S)-5-[(2R)-2-[(1R,3aS,7aR)-4-[2-[(3R,4S,5R)-3,5-dihydroxy-4-(3-hydroxypropoxy)-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl]-3-methylidene-4-(2-methylpropyl)oxolan-2-one
• SMILES: C=C1C(=CC=C2CCC[C@]3(C)[C@@H]([C@H](C)C[C@@H]4OC(=O)C(=C)[C@@H]4CC(C)C)CC[C@@H]23)C[C@@H](O)[C@H](OCCCO)[C@@H]1O
• InChI: InChI=1S/C34H52O6/c1-20(2)17-26-23(5)33(38)40-30(26)18-21(3)27-12-13-28-24(9-7-14-34(27,28)6)10-11-25-19-29(36)32(31(37)22(25)4)39-16-8-15-35/h10-11,20-21,26-32,35-37H,4-5,7-9,12-19H2,1-3,6H3/t21-,26+,27-,28+,29-,30+,31-,32+,34-/m1/s1
• InChIKey: LWZYATRPZJUYQF-VRTMFWSTSA-N
• XLogP: 5.68
• TPSA: 96.22 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.78
LogP ≤ 5	5.68
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4S,5S)-5-[(2R)-2-[(1R,3aS,7aR)-4-[2-[(3R,4S,5R)-3,5-dihydroxy-4-(3-hydroxypropoxy)-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl]-3-methylidene-4-(2-methylpropyl)oxolan-2-one?

The IUPAC name of (4S,5S)-5-[(2R)-2-[(1R,3aS,7aR)-4-[2-[(3R,4S,5R)-3,5-dihydroxy-4-(3-hydroxypropoxy)-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl]-3-methylidene-4-(2-methylpropyl)oxolan-2-one (CID 91580658) is (4S,5S)-5-[(2R)-2-[(1R,3aS,7aR)-4-[2-[(3R,4S,5R)-3,5-dihydroxy-4-(3-hydroxypropoxy)-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl]-3-methylidene-4-(2-methylpropyl)oxolan-2-one.

What is the SMILES notation for (4S,5S)-5-[(2R)-2-[(1R,3aS,7aR)-4-[2-[(3R,4S,5R)-3,5-dihydroxy-4-(3-hydroxypropoxy)-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl]-3-methylidene-4-(2-methylpropyl)oxolan-2-one?

The canonical SMILES for (4S,5S)-5-[(2R)-2-[(1R,3aS,7aR)-4-[2-[(3R,4S,5R)-3,5-dihydroxy-4-(3-hydroxypropoxy)-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl]-3-methylidene-4-(2-methylpropyl)oxolan-2-one is C=C1C(=CC=C2CCC[C@]3(C)[C@@H]([C@H](C)C[C@@H]4OC(=O)C(=C)[C@@H]4CC(C)C)CC[C@@H]23)C[C@@H](O)[C@H](OCCCO)[C@@H]1O.

What is the InChIKey of (4S,5S)-5-[(2R)-2-[(1R,3aS,7aR)-4-[2-[(3R,4S,5R)-3,5-dihydroxy-4-(3-hydroxypropoxy)-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl]-3-methylidene-4-(2-methylpropyl)oxolan-2-one?

The InChIKey is LWZYATRPZJUYQF-VRTMFWSTSA-N. The full InChI is InChI=1S/C34H52O6/c1-20(2)17-26-23(5)33(38)40-30(26)18-21(3)27-12-13-28-24(9-7-14-34(27,28)6)10-11-25-19-29(36)32(31(37)22(25)4)39-16-8-15-35/h10-11,20-21,26-32,35-37H,4-5,7-9,12-19H2,1-3,6H3/t21-,26+,27-,28+,29-,30+,31-,32+,34-/m1/s1.

What are the key properties of (4S,5S)-5-[(2R)-2-[(1R,3aS,7aR)-4-[2-[(3R,4S,5R)-3,5-dihydroxy-4-(3-hydroxypropoxy)-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl]-3-methylidene-4-(2-methylpropyl)oxolan-2-one?

(4S,5S)-5-[(2R)-2-[(1R,3aS,7aR)-4-[2-[(3R,4S,5R)-3,5-dihydroxy-4-(3-hydroxypropoxy)-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl]-3-methylidene-4-(2-methylpropyl)oxolan-2-one has a molecular weight of 556.78 g/mol, XLogP of 5.68, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,5S)-5-[(2R)-2-[(1R,3aS,7aR)-4-[2-[(3R,4S,5R)-3,5-dihydroxy-4-(3-hydroxypropoxy)-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl]-3-methylidene-4-(2-methylpropyl)oxolan-2-one is sourced from PubChem (CID 91580658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).