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

C32H48O5 — CID 91417397

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

(4S,5R)-5-[(2R)-2-[(1R,3aS,7aR)-4-[2-[(3S,4S,5R)-3,5-dihydroxy-4-(3-hydroxypropyl)-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl]-4-ethyl-3-methylideneoxolan-2-one (PubChem CID 91417397) has the molecular formula C32H48O5 and a molecular weight of 512.73 g/mol. Its IUPAC name is (4S,5R)-5-[(2R)-2-[(1R,3aS,7aR)-4-[2-[(3S,4S,5R)-3,5-dihydroxy-4-(3-hydroxypropyl)-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl]-4-ethyl-3-methylideneoxolan-2-one.

Molecular Properties

• Compound Name: (4S,5R)-5-[(2R)-2-[(1R,3aS,7aR)-4-[2-[(3S,4S,5R)-3,5-dihydroxy-4-(3-hydroxypropyl)-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl]-4-ethyl-3-methylideneoxolan-2-one
• PubChem CID: 91417397
• Molecular Formula: C32H48O5
• Molecular Weight: 512.73 g/mol
• Exact Mass: 512.35
• IUPAC Name: (4S,5R)-5-[(2R)-2-[(1R,3aS,7aR)-4-[2-[(3S,4S,5R)-3,5-dihydroxy-4-(3-hydroxypropyl)-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl]-4-ethyl-3-methylideneoxolan-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)CC[C@@H]23)C[C@@H](O)[C@H](CCCO)[C@@H]1O
• InChI: InChI=1S/C32H48O5/c1-6-24-21(4)31(36)37-29(24)17-19(2)26-13-14-27-22(9-7-15-32(26,27)5)11-12-23-18-28(34)25(10-8-16-33)30(35)20(23)3/h11-12,19,24-30,33-35H,3-4,6-10,13-18H2,1-2,5H3/t19-,24+,25+,26-,27+,28-,29-,30-,32-/m1/s1
• InChIKey: JYMQCRCBGRCJIH-XVFJMUJFSA-N
• XLogP: 5.66
• TPSA: 86.99 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.73
LogP ≤ 5	5.66
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (4S,5R)-5-[(2R)-2-[(1R,3aS,7aR)-4-[2-[(3S,4S,5R)-3,5-dihydroxy-4-(3-hydroxypropyl)-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl]-4-ethyl-3-methylideneoxolan-2-one (CID 91417397) is (4S,5R)-5-[(2R)-2-[(1R,3aS,7aR)-4-[2-[(3S,4S,5R)-3,5-dihydroxy-4-(3-hydroxypropyl)-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl]-4-ethyl-3-methylideneoxolan-2-one.

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

The canonical SMILES for (4S,5R)-5-[(2R)-2-[(1R,3aS,7aR)-4-[2-[(3S,4S,5R)-3,5-dihydroxy-4-(3-hydroxypropyl)-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl]-4-ethyl-3-methylideneoxolan-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)CC[C@@H]23)C[C@@H](O)[C@H](CCCO)[C@@H]1O.

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

The InChIKey is JYMQCRCBGRCJIH-XVFJMUJFSA-N. The full InChI is InChI=1S/C32H48O5/c1-6-24-21(4)31(36)37-29(24)17-19(2)26-13-14-27-22(9-7-15-32(26,27)5)11-12-23-18-28(34)25(10-8-16-33)30(35)20(23)3/h11-12,19,24-30,33-35H,3-4,6-10,13-18H2,1-2,5H3/t19-,24+,25+,26-,27+,28-,29-,30-,32-/m1/s1.

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

(4S,5R)-5-[(2R)-2-[(1R,3aS,7aR)-4-[2-[(3S,4S,5R)-3,5-dihydroxy-4-(3-hydroxypropyl)-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl]-4-ethyl-3-methylideneoxolan-2-one has a molecular weight of 512.73 g/mol, XLogP of 5.66, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,5R)-5-[(2R)-2-[(1R,3aS,7aR)-4-[2-[(3S,4S,5R)-3,5-dihydroxy-4-(3-hydroxypropyl)-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl]-4-ethyl-3-methylideneoxolan-2-one is sourced from PubChem (CID 91417397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).