(1R,2S,3S,6R,7R,8R,9R)-6,8-dihydroxy-3,9-dimethyl-7-[(4R)-4-methyl-7-phenylheptyl]-8-[2-(5-oxo-2H-furan-3-yl)ethyl]-3-[(1R,3R)-3-pentylcyclopentyl]-15-oxatricyclo[7.6.1.02,7]hexadec-10-yn-14-one

C47H68O6 — CID 163084136

About (1R,2S,3S,6R,7R,8R,9R)-6,8-dihydroxy-3,9-dimethyl-7-[(4R)-4-methyl-7-phenylheptyl]-8-[2-(5-oxo-2H-furan-3-yl)ethyl]-3-[(1R,3R)-3-pentylcyclopentyl]-15-oxatricyclo[7.6.1.02,7]hexadec-10-yn-14-one

(1R,2S,3S,6R,7R,8R,9R)-6,8-dihydroxy-3,9-dimethyl-7-[(4R)-4-methyl-7-phenylheptyl]-8-[2-(5-oxo-2H-furan-3-yl)ethyl]-3-[(1R,3R)-3-pentylcyclopentyl]-15-oxatricyclo[7.6.1.02,7]hexadec-10-yn-14-one (PubChem CID 163084136) has the molecular formula C47H68O6 and a molecular weight of 729.06 g/mol. Its IUPAC name is (1R,2S,3S,6R,7R,8R,9R)-6,8-dihydroxy-3,9-dimethyl-7-[(4R)-4-methyl-7-phenylheptyl]-8-[2-(5-oxo-2H-furan-3-yl)ethyl]-3-[(1R,3R)-3-pentylcyclopentyl]-15-oxatricyclo[7.6.1.02,7]hexadec-10-yn-14-one.

Molecular Properties

• Compound Name: (1R,2S,3S,6R,7R,8R,9R)-6,8-dihydroxy-3,9-dimethyl-7-[(4R)-4-methyl-7-phenylheptyl]-8-[2-(5-oxo-2H-furan-3-yl)ethyl]-3-[(1R,3R)-3-pentylcyclopentyl]-15-oxatricyclo[7.6.1.02,7]hexadec-10-yn-14-one
• PubChem CID: 163084136
• Molecular Formula: C47H68O6
• Molecular Weight: 729.06 g/mol
• Exact Mass: 728.50
• IUPAC Name: (1R,2S,3S,6R,7R,8R,9R)-6,8-dihydroxy-3,9-dimethyl-7-[(4R)-4-methyl-7-phenylheptyl]-8-[2-(5-oxo-2H-furan-3-yl)ethyl]-3-[(1R,3R)-3-pentylcyclopentyl]-15-oxatricyclo[7.6.1.02,7]hexadec-10-yn-14-one
• SMILES: CCCCC[C@@H]1CC[C@@H]([C@]2(C)CC[C@@H](O)[C@@]3(CCC[C@H](C)CCCc4ccccc4)[C@H]2[C@H]2C[C@](C)(C#CCCC(=O)O2)[C@]3(O)CCC2=CC(=O)OC2)C1
• InChI: InChI=1S/C47H68O6/c1-5-6-8-19-36-22-23-38(30-36)45(4)28-25-40(48)46(27-14-16-34(2)15-13-20-35-17-9-7-10-18-35)43(45)39-32-44(3,26-12-11-21-41(49)53-39)47(46,51)29-24-37-31-42(50)52-33-37/h7,9-10,17-18,31,34,36,38-40,43,48,51H,5-6,8,11,13-16,19-25,27-30,32-33H2,1-4H3/t34-,36-,38-,39-,40-,43+,44+,45+,46+,47-/m1/s1
• InChIKey: IYRVHKYAQSXWTF-ZLYDJFTISA-N
• XLogP: 9.69
• TPSA: 93.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 16
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	729.06
LogP ≤ 5	9.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1R,2S,3S,6R,7R,8R,9R)-6,8-dihydroxy-3,9-dimethyl-7-[(4R)-4-methyl-7-phenylheptyl]-8-[2-(5-oxo-2H-furan-3-yl)ethyl]-3-[(1R,3R)-3-pentylcyclopentyl]-15-oxatricyclo[7.6.1.02,7]hexadec-10-yn-14-one?

The IUPAC name of (1R,2S,3S,6R,7R,8R,9R)-6,8-dihydroxy-3,9-dimethyl-7-[(4R)-4-methyl-7-phenylheptyl]-8-[2-(5-oxo-2H-furan-3-yl)ethyl]-3-[(1R,3R)-3-pentylcyclopentyl]-15-oxatricyclo[7.6.1.02,7]hexadec-10-yn-14-one (CID 163084136) is (1R,2S,3S,6R,7R,8R,9R)-6,8-dihydroxy-3,9-dimethyl-7-[(4R)-4-methyl-7-phenylheptyl]-8-[2-(5-oxo-2H-furan-3-yl)ethyl]-3-[(1R,3R)-3-pentylcyclopentyl]-15-oxatricyclo[7.6.1.02,7]hexadec-10-yn-14-one.

What is the SMILES notation for (1R,2S,3S,6R,7R,8R,9R)-6,8-dihydroxy-3,9-dimethyl-7-[(4R)-4-methyl-7-phenylheptyl]-8-[2-(5-oxo-2H-furan-3-yl)ethyl]-3-[(1R,3R)-3-pentylcyclopentyl]-15-oxatricyclo[7.6.1.02,7]hexadec-10-yn-14-one?

The canonical SMILES for (1R,2S,3S,6R,7R,8R,9R)-6,8-dihydroxy-3,9-dimethyl-7-[(4R)-4-methyl-7-phenylheptyl]-8-[2-(5-oxo-2H-furan-3-yl)ethyl]-3-[(1R,3R)-3-pentylcyclopentyl]-15-oxatricyclo[7.6.1.02,7]hexadec-10-yn-14-one is CCCCC[C@@H]1CC[C@@H]([C@]2(C)CC[C@@H](O)[C@@]3(CCC[C@H](C)CCCc4ccccc4)[C@H]2[C@H]2C[C@](C)(C#CCCC(=O)O2)[C@]3(O)CCC2=CC(=O)OC2)C1.

What is the InChIKey of (1R,2S,3S,6R,7R,8R,9R)-6,8-dihydroxy-3,9-dimethyl-7-[(4R)-4-methyl-7-phenylheptyl]-8-[2-(5-oxo-2H-furan-3-yl)ethyl]-3-[(1R,3R)-3-pentylcyclopentyl]-15-oxatricyclo[7.6.1.02,7]hexadec-10-yn-14-one?

The InChIKey is IYRVHKYAQSXWTF-ZLYDJFTISA-N. The full InChI is InChI=1S/C47H68O6/c1-5-6-8-19-36-22-23-38(30-36)45(4)28-25-40(48)46(27-14-16-34(2)15-13-20-35-17-9-7-10-18-35)43(45)39-32-44(3,26-12-11-21-41(49)53-39)47(46,51)29-24-37-31-42(50)52-33-37/h7,9-10,17-18,31,34,36,38-40,43,48,51H,5-6,8,11,13-16,19-25,27-30,32-33H2,1-4H3/t34-,36-,38-,39-,40-,43+,44+,45+,46+,47-/m1/s1.

What are the key properties of (1R,2S,3S,6R,7R,8R,9R)-6,8-dihydroxy-3,9-dimethyl-7-[(4R)-4-methyl-7-phenylheptyl]-8-[2-(5-oxo-2H-furan-3-yl)ethyl]-3-[(1R,3R)-3-pentylcyclopentyl]-15-oxatricyclo[7.6.1.02,7]hexadec-10-yn-14-one?

(1R,2S,3S,6R,7R,8R,9R)-6,8-dihydroxy-3,9-dimethyl-7-[(4R)-4-methyl-7-phenylheptyl]-8-[2-(5-oxo-2H-furan-3-yl)ethyl]-3-[(1R,3R)-3-pentylcyclopentyl]-15-oxatricyclo[7.6.1.02,7]hexadec-10-yn-14-one has a molecular weight of 729.06 g/mol, XLogP of 9.69, 16 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2S,3S,6R,7R,8R,9R)-6,8-dihydroxy-3,9-dimethyl-7-[(4R)-4-methyl-7-phenylheptyl]-8-[2-(5-oxo-2H-furan-3-yl)ethyl]-3-[(1R,3R)-3-pentylcyclopentyl]-15-oxatricyclo[7.6.1.02,7]hexadec-10-yn-14-one is sourced from PubChem (CID 163084136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).