(1S,3R,6R,7S,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,3S)-3-pentylcyclopentyl]-15-oxatricyclo[7.6.1.02,7]hexadec-10-yn-14-one

C47H68O6 — CID 163084137

IUPAC(1S,3R,6R,7S,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,3S)-3-pentylcyclopentyl]-15-oxatricyclo[7.6.1.02,7]hexadec-10-yn-14-one
SMILESCCCCC[C@H]1CC[C@@H](C2(C)CC[C@@H](O)[C@]3(CCC[C@H](C)CCCc4ccccc4)C2[C@@H]2C[C@](C)(C#CCCC(=O)O2)[C@]3(O)CCC2=CC(=O)OC2)C1
InChIInChI=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
InChIKeyIYRVHKYAQSXWTF-FIRKYORVSA-N
MW729.06 g/mol
LogP9.69
Rot. Bonds16

About (1S,3R,6R,7S,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,3S)-3-pentylcyclopentyl]-15-oxatricyclo[7.6.1.02,7]hexadec-10-yn-14-one

(1S,3R,6R,7S,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,3S)-3-pentylcyclopentyl]-15-oxatricyclo[7.6.1.02,7]hexadec-10-yn-14-one (PubChem CID 163084137) has the molecular formula C47H68O6 and a molecular weight of 729.06 g/mol. Its IUPAC name is (1S,3R,6R,7S,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,3S)-3-pentylcyclopentyl]-15-oxatricyclo[7.6.1.02,7]hexadec-10-yn-14-one.

Molecular Properties

Compound Name(1S,3R,6R,7S,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,3S)-3-pentylcyclopentyl]-15-oxatricyclo[7.6.1.02,7]hexadec-10-yn-14-one
PubChem CID163084137
Molecular FormulaC47H68O6
Molecular Weight729.06 g/mol
Exact Mass728.50
IUPAC Name(1S,3R,6R,7S,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,3S)-3-pentylcyclopentyl]-15-oxatricyclo[7.6.1.02,7]hexadec-10-yn-14-one
SMILESCCCCC[C@H]1CC[C@@H](C2(C)CC[C@@H](O)[C@]3(CCC[C@H](C)CCCc4ccccc4)C2[C@@H]2C[C@](C)(C#CCCC(=O)O2)[C@]3(O)CCC2=CC(=O)OC2)C1
InChIInChI=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
InChIKeyIYRVHKYAQSXWTF-FIRKYORVSA-N
XLogP9.69
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500729.06
LogP ≤ 59.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (1S,3R,6R,7S,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,3S)-3-pentylcyclopentyl]-15-oxatricyclo[7.6.1.02,7]hexadec-10-yn-14-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,3R,6R,7S,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,3S)-3-pentylcyclopentyl]-15-oxatricyclo[7.6.1.02,7]hexadec-10-yn-14-one?
The IUPAC name of (1S,3R,6R,7S,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,3S)-3-pentylcyclopentyl]-15-oxatricyclo[7.6.1.02,7]hexadec-10-yn-14-one (CID 163084137) is (1S,3R,6R,7S,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,3S)-3-pentylcyclopentyl]-15-oxatricyclo[7.6.1.02,7]hexadec-10-yn-14-one.
What is the SMILES notation for (1S,3R,6R,7S,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,3S)-3-pentylcyclopentyl]-15-oxatricyclo[7.6.1.02,7]hexadec-10-yn-14-one?
The canonical SMILES for (1S,3R,6R,7S,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,3S)-3-pentylcyclopentyl]-15-oxatricyclo[7.6.1.02,7]hexadec-10-yn-14-one is CCCCC[C@H]1CC[C@@H](C2(C)CC[C@@H](O)[C@]3(CCC[C@H](C)CCCc4ccccc4)C2[C@@H]2C[C@](C)(C#CCCC(=O)O2)[C@]3(O)CCC2=CC(=O)OC2)C1.
What is the InChIKey of (1S,3R,6R,7S,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,3S)-3-pentylcyclopentyl]-15-oxatricyclo[7.6.1.02,7]hexadec-10-yn-14-one?
The InChIKey is IYRVHKYAQSXWTF-FIRKYORVSA-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 (1S,3R,6R,7S,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,3S)-3-pentylcyclopentyl]-15-oxatricyclo[7.6.1.02,7]hexadec-10-yn-14-one?
(1S,3R,6R,7S,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,3S)-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 (1S,3R,6R,7S,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,3S)-3-pentylcyclopentyl]-15-oxatricyclo[7.6.1.02,7]hexadec-10-yn-14-one is sourced from PubChem (CID 163084137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).