[(2S,3S,4E,6S,7R,10S)-7,10-dihydroxy-3,7-dimethyl-2-[(2E,4E,6R)-6-methyl-7-[(2S,3R)-3-[(2R)-3-oxopentan-2-yl]oxiran-2-yl]hepta-2,4-dien-2-yl]-12-oxo-1-oxacyclododec-4-en-6-yl] acetate

C30H46O8 — CID 162857841

About [(2S,3S,4E,6S,7R,10S)-7,10-dihydroxy-3,7-dimethyl-2-[(2E,4E,6R)-6-methyl-7-[(2S,3R)-3-[(2R)-3-oxopentan-2-yl]oxiran-2-yl]hepta-2,4-dien-2-yl]-12-oxo-1-oxacyclododec-4-en-6-yl] acetate

[(2S,3S,4E,6S,7R,10S)-7,10-dihydroxy-3,7-dimethyl-2-[(2E,4E,6R)-6-methyl-7-[(2S,3R)-3-[(2R)-3-oxopentan-2-yl]oxiran-2-yl]hepta-2,4-dien-2-yl]-12-oxo-1-oxacyclododec-4-en-6-yl] acetate (PubChem CID 162857841) has the molecular formula C30H46O8 and a molecular weight of 534.69 g/mol. Its IUPAC name is [(2S,3S,4E,6S,7R,10S)-7,10-dihydroxy-3,7-dimethyl-2-[(2E,4E,6R)-6-methyl-7-[(2S,3R)-3-[(2R)-3-oxopentan-2-yl]oxiran-2-yl]hepta-2,4-dien-2-yl]-12-oxo-1-oxacyclododec-4-en-6-yl] acetate.

Molecular Properties

• Compound Name: [(2S,3S,4E,6S,7R,10S)-7,10-dihydroxy-3,7-dimethyl-2-[(2E,4E,6R)-6-methyl-7-[(2S,3R)-3-[(2R)-3-oxopentan-2-yl]oxiran-2-yl]hepta-2,4-dien-2-yl]-12-oxo-1-oxacyclododec-4-en-6-yl] acetate
• PubChem CID: 162857841
• Molecular Formula: C30H46O8
• Molecular Weight: 534.69 g/mol
• Exact Mass: 534.32
• IUPAC Name: [(2S,3S,4E,6S,7R,10S)-7,10-dihydroxy-3,7-dimethyl-2-[(2E,4E,6R)-6-methyl-7-[(2S,3R)-3-[(2R)-3-oxopentan-2-yl]oxiran-2-yl]hepta-2,4-dien-2-yl]-12-oxo-1-oxacyclododec-4-en-6-yl] acetate
• SMILES: CCC(=O)[C@H](C)[C@H]1O[C@H]1C[C@@H](C)/C=C/C=C(\C)[C@H]1OC(=O)C[C@@H](O)CC[C@@](C)(O)[C@@H](OC(C)=O)/C=C/[C@@H]1C
• InChI: InChI=1S/C30H46O8/c1-8-24(33)21(5)29-25(37-29)16-18(2)10-9-11-19(3)28-20(4)12-13-26(36-22(6)31)30(7,35)15-14-23(32)17-27(34)38-28/h9-13,18,20-21,23,25-26,28-29,32,35H,8,14-17H2,1-7H3/b10-9+,13-12+,19-11+/t18-,20-,21-,23-,25-,26-,28+,29+,30+/m0/s1
• InChIKey: VRTKSDIDOZIAJU-GSFIMPPBSA-N
• XLogP: 4.23
• TPSA: 122.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.69
LogP ≤ 5	4.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4E,6S,7R,10S)-7,10-dihydroxy-3,7-dimethyl-2-[(2E,4E,6R)-6-methyl-7-[(2S,3R)-3-[(2R)-3-oxopentan-2-yl]oxiran-2-yl]hepta-2,4-dien-2-yl]-12-oxo-1-oxacyclododec-4-en-6-yl] acetate?

The IUPAC name of [(2S,3S,4E,6S,7R,10S)-7,10-dihydroxy-3,7-dimethyl-2-[(2E,4E,6R)-6-methyl-7-[(2S,3R)-3-[(2R)-3-oxopentan-2-yl]oxiran-2-yl]hepta-2,4-dien-2-yl]-12-oxo-1-oxacyclododec-4-en-6-yl] acetate (CID 162857841) is [(2S,3S,4E,6S,7R,10S)-7,10-dihydroxy-3,7-dimethyl-2-[(2E,4E,6R)-6-methyl-7-[(2S,3R)-3-[(2R)-3-oxopentan-2-yl]oxiran-2-yl]hepta-2,4-dien-2-yl]-12-oxo-1-oxacyclododec-4-en-6-yl] acetate.

What is the SMILES notation for [(2S,3S,4E,6S,7R,10S)-7,10-dihydroxy-3,7-dimethyl-2-[(2E,4E,6R)-6-methyl-7-[(2S,3R)-3-[(2R)-3-oxopentan-2-yl]oxiran-2-yl]hepta-2,4-dien-2-yl]-12-oxo-1-oxacyclododec-4-en-6-yl] acetate?

The canonical SMILES for [(2S,3S,4E,6S,7R,10S)-7,10-dihydroxy-3,7-dimethyl-2-[(2E,4E,6R)-6-methyl-7-[(2S,3R)-3-[(2R)-3-oxopentan-2-yl]oxiran-2-yl]hepta-2,4-dien-2-yl]-12-oxo-1-oxacyclododec-4-en-6-yl] acetate is CCC(=O)[C@H](C)[C@H]1O[C@H]1C[C@@H](C)/C=C/C=C(\C)[C@H]1OC(=O)C[C@@H](O)CC[C@@](C)(O)[C@@H](OC(C)=O)/C=C/[C@@H]1C.

What is the InChIKey of [(2S,3S,4E,6S,7R,10S)-7,10-dihydroxy-3,7-dimethyl-2-[(2E,4E,6R)-6-methyl-7-[(2S,3R)-3-[(2R)-3-oxopentan-2-yl]oxiran-2-yl]hepta-2,4-dien-2-yl]-12-oxo-1-oxacyclododec-4-en-6-yl] acetate?

The InChIKey is VRTKSDIDOZIAJU-GSFIMPPBSA-N. The full InChI is InChI=1S/C30H46O8/c1-8-24(33)21(5)29-25(37-29)16-18(2)10-9-11-19(3)28-20(4)12-13-26(36-22(6)31)30(7,35)15-14-23(32)17-27(34)38-28/h9-13,18,20-21,23,25-26,28-29,32,35H,8,14-17H2,1-7H3/b10-9+,13-12+,19-11+/t18-,20-,21-,23-,25-,26-,28+,29+,30+/m0/s1.

What are the key properties of [(2S,3S,4E,6S,7R,10S)-7,10-dihydroxy-3,7-dimethyl-2-[(2E,4E,6R)-6-methyl-7-[(2S,3R)-3-[(2R)-3-oxopentan-2-yl]oxiran-2-yl]hepta-2,4-dien-2-yl]-12-oxo-1-oxacyclododec-4-en-6-yl] acetate?

[(2S,3S,4E,6S,7R,10S)-7,10-dihydroxy-3,7-dimethyl-2-[(2E,4E,6R)-6-methyl-7-[(2S,3R)-3-[(2R)-3-oxopentan-2-yl]oxiran-2-yl]hepta-2,4-dien-2-yl]-12-oxo-1-oxacyclododec-4-en-6-yl] acetate has a molecular weight of 534.69 g/mol, XLogP of 4.23, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3S,4E,6S,7R,10S)-7,10-dihydroxy-3,7-dimethyl-2-[(2E,4E,6R)-6-methyl-7-[(2S,3R)-3-[(2R)-3-oxopentan-2-yl]oxiran-2-yl]hepta-2,4-dien-2-yl]-12-oxo-1-oxacyclododec-4-en-6-yl] acetate is sourced from PubChem (CID 162857841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).