(1S,3S,6R,7R,8R,9R)-3-cyclopentyl-6,8-dihydroxy-3,9-dimethyl-7-[(4R)-4-methyl-7-phenylheptyl]-8-[2-(5-oxo-2H-furan-3-yl)ethyl]spiro[15-oxatricyclo[7.6.1.02,7]hexadec-10-yne-13,1'-cyclohexane]-14-one

C47H66O6 — CID 162870018

IUPAC(1S,3S,6R,7R,8R,9R)-3-cyclopentyl-6,8-dihydroxy-3,9-dimethyl-7-[(4R)-4-methyl-7-phenylheptyl]-8-[2-(5-oxo-2H-furan-3-yl)ethyl]spiro[15-oxatricyclo[7.6.1.02,7]hexadec-10-yne-13,1'-cyclohexane]-14-one
SMILESC[C@H](CCCc1ccccc1)CCC[C@]12C([C@@H]3C[C@](C)(C#CCC4(CCCCC4)C(=O)O3)[C@]1(O)CCC1=CC(=O)OC1)C(C)(C1CCCC1)CC[C@H]2O
InChIInChI=1S/C47H66O6/c1-34(15-12-19-35-17-6-4-7-18-35)16-13-28-46-39(48)23-29-44(3,37-20-8-9-21-37)41(46)38-32-43(2,47(46,51)30-22-36-31-40(49)52-33-36)24-14-27-45(42(50)53-38)25-10-5-11-26-45/h4,6-7,17-18,31,34,37-39,41,48,51H,5,8-13,15-16,19-23,25-30,32-33H2,1-3H3/t34-,38+,39-,41?,43+,44?,46+,47-/m1/s1
InChIKeyAECGQRNBRHRLRU-IULNNRGJSA-N
MW727.04 g/mol
LogP9.44
Rot. Bonds12

About (1S,3S,6R,7R,8R,9R)-3-cyclopentyl-6,8-dihydroxy-3,9-dimethyl-7-[(4R)-4-methyl-7-phenylheptyl]-8-[2-(5-oxo-2H-furan-3-yl)ethyl]spiro[15-oxatricyclo[7.6.1.02,7]hexadec-10-yne-13,1'-cyclohexane]-14-one

(1S,3S,6R,7R,8R,9R)-3-cyclopentyl-6,8-dihydroxy-3,9-dimethyl-7-[(4R)-4-methyl-7-phenylheptyl]-8-[2-(5-oxo-2H-furan-3-yl)ethyl]spiro[15-oxatricyclo[7.6.1.02,7]hexadec-10-yne-13,1'-cyclohexane]-14-one (PubChem CID 162870018) has the molecular formula C47H66O6 and a molecular weight of 727.04 g/mol. Its IUPAC name is (1S,3S,6R,7R,8R,9R)-3-cyclopentyl-6,8-dihydroxy-3,9-dimethyl-7-[(4R)-4-methyl-7-phenylheptyl]-8-[2-(5-oxo-2H-furan-3-yl)ethyl]spiro[15-oxatricyclo[7.6.1.02,7]hexadec-10-yne-13,1'-cyclohexane]-14-one.

Molecular Properties

Compound Name(1S,3S,6R,7R,8R,9R)-3-cyclopentyl-6,8-dihydroxy-3,9-dimethyl-7-[(4R)-4-methyl-7-phenylheptyl]-8-[2-(5-oxo-2H-furan-3-yl)ethyl]spiro[15-oxatricyclo[7.6.1.02,7]hexadec-10-yne-13,1'-cyclohexane]-14-one
PubChem CID162870018
Molecular FormulaC47H66O6
Molecular Weight727.04 g/mol
Exact Mass726.49
IUPAC Name(1S,3S,6R,7R,8R,9R)-3-cyclopentyl-6,8-dihydroxy-3,9-dimethyl-7-[(4R)-4-methyl-7-phenylheptyl]-8-[2-(5-oxo-2H-furan-3-yl)ethyl]spiro[15-oxatricyclo[7.6.1.02,7]hexadec-10-yne-13,1'-cyclohexane]-14-one
SMILESC[C@H](CCCc1ccccc1)CCC[C@]12C([C@@H]3C[C@](C)(C#CCC4(CCCCC4)C(=O)O3)[C@]1(O)CCC1=CC(=O)OC1)C(C)(C1CCCC1)CC[C@H]2O
InChIInChI=1S/C47H66O6/c1-34(15-12-19-35-17-6-4-7-18-35)16-13-28-46-39(48)23-29-44(3,37-20-8-9-21-37)41(46)38-32-43(2,47(46,51)30-22-36-31-40(49)52-33-36)24-14-27-45(42(50)53-38)25-10-5-11-26-45/h4,6-7,17-18,31,34,37-39,41,48,51H,5,8-13,15-16,19-23,25-30,32-33H2,1-3H3/t34-,38+,39-,41?,43+,44?,46+,47-/m1/s1
InChIKeyAECGQRNBRHRLRU-IULNNRGJSA-N
XLogP9.44
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500727.04
LogP ≤ 59.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (1S,3S,6R,7R,8R,9R)-3-cyclopentyl-6,8-dihydroxy-3,9-dimethyl-7-[(4R)-4-methyl-7-phenylheptyl]-8-[2-(5-oxo-2H-furan-3-yl)ethyl]spiro[15-oxatricyclo[7.6.1.02,7]hexadec-10-yne-13,1'-cyclohexane]-14-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,3S,6R,7R,8R,9R)-3-cyclopentyl-6,8-dihydroxy-3,9-dimethyl-7-[(4R)-4-methyl-7-phenylheptyl]-8-[2-(5-oxo-2H-furan-3-yl)ethyl]spiro[15-oxatricyclo[7.6.1.02,7]hexadec-10-yne-13,1'-cyclohexane]-14-one?
The IUPAC name of (1S,3S,6R,7R,8R,9R)-3-cyclopentyl-6,8-dihydroxy-3,9-dimethyl-7-[(4R)-4-methyl-7-phenylheptyl]-8-[2-(5-oxo-2H-furan-3-yl)ethyl]spiro[15-oxatricyclo[7.6.1.02,7]hexadec-10-yne-13,1'-cyclohexane]-14-one (CID 162870018) is (1S,3S,6R,7R,8R,9R)-3-cyclopentyl-6,8-dihydroxy-3,9-dimethyl-7-[(4R)-4-methyl-7-phenylheptyl]-8-[2-(5-oxo-2H-furan-3-yl)ethyl]spiro[15-oxatricyclo[7.6.1.02,7]hexadec-10-yne-13,1'-cyclohexane]-14-one.
What is the SMILES notation for (1S,3S,6R,7R,8R,9R)-3-cyclopentyl-6,8-dihydroxy-3,9-dimethyl-7-[(4R)-4-methyl-7-phenylheptyl]-8-[2-(5-oxo-2H-furan-3-yl)ethyl]spiro[15-oxatricyclo[7.6.1.02,7]hexadec-10-yne-13,1'-cyclohexane]-14-one?
The canonical SMILES for (1S,3S,6R,7R,8R,9R)-3-cyclopentyl-6,8-dihydroxy-3,9-dimethyl-7-[(4R)-4-methyl-7-phenylheptyl]-8-[2-(5-oxo-2H-furan-3-yl)ethyl]spiro[15-oxatricyclo[7.6.1.02,7]hexadec-10-yne-13,1'-cyclohexane]-14-one is C[C@H](CCCc1ccccc1)CCC[C@]12C([C@@H]3C[C@](C)(C#CCC4(CCCCC4)C(=O)O3)[C@]1(O)CCC1=CC(=O)OC1)C(C)(C1CCCC1)CC[C@H]2O.
What is the InChIKey of (1S,3S,6R,7R,8R,9R)-3-cyclopentyl-6,8-dihydroxy-3,9-dimethyl-7-[(4R)-4-methyl-7-phenylheptyl]-8-[2-(5-oxo-2H-furan-3-yl)ethyl]spiro[15-oxatricyclo[7.6.1.02,7]hexadec-10-yne-13,1'-cyclohexane]-14-one?
The InChIKey is AECGQRNBRHRLRU-IULNNRGJSA-N. The full InChI is InChI=1S/C47H66O6/c1-34(15-12-19-35-17-6-4-7-18-35)16-13-28-46-39(48)23-29-44(3,37-20-8-9-21-37)41(46)38-32-43(2,47(46,51)30-22-36-31-40(49)52-33-36)24-14-27-45(42(50)53-38)25-10-5-11-26-45/h4,6-7,17-18,31,34,37-39,41,48,51H,5,8-13,15-16,19-23,25-30,32-33H2,1-3H3/t34-,38+,39-,41?,43+,44?,46+,47-/m1/s1.
What are the key properties of (1S,3S,6R,7R,8R,9R)-3-cyclopentyl-6,8-dihydroxy-3,9-dimethyl-7-[(4R)-4-methyl-7-phenylheptyl]-8-[2-(5-oxo-2H-furan-3-yl)ethyl]spiro[15-oxatricyclo[7.6.1.02,7]hexadec-10-yne-13,1'-cyclohexane]-14-one?
(1S,3S,6R,7R,8R,9R)-3-cyclopentyl-6,8-dihydroxy-3,9-dimethyl-7-[(4R)-4-methyl-7-phenylheptyl]-8-[2-(5-oxo-2H-furan-3-yl)ethyl]spiro[15-oxatricyclo[7.6.1.02,7]hexadec-10-yne-13,1'-cyclohexane]-14-one has a molecular weight of 727.04 g/mol, XLogP of 9.44, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S,6R,7R,8R,9R)-3-cyclopentyl-6,8-dihydroxy-3,9-dimethyl-7-[(4R)-4-methyl-7-phenylheptyl]-8-[2-(5-oxo-2H-furan-3-yl)ethyl]spiro[15-oxatricyclo[7.6.1.02,7]hexadec-10-yne-13,1'-cyclohexane]-14-one is sourced from PubChem (CID 162870018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).