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

C43H60O7 — CID 163095003

IUPAC(1S,2S,3S,6R,7S,8R,9R)-3-cyclohexyl-6,8-dihydroxy-7-[(1S,4R)-1-hydroxy-4-methyl-7-phenylheptyl]-3,9-dimethyl-8-[2-(5-oxo-2H-furan-3-yl)ethyl]-15-oxatricyclo[7.6.1.02,7]hexadec-10-yn-14-one
SMILESC[C@H](CCCc1ccccc1)CC[C@H](O)[C@]12[C@H](O)CC[C@@](C)(C3CCCCC3)[C@@H]1[C@@H]1C[C@](C)(C#CCCC(=O)O1)[C@]2(O)CCC1=CC(=O)OC1
InChIInChI=1S/C43H60O7/c1-30(13-12-16-31-14-6-4-7-15-31)20-21-35(44)43-36(45)23-25-41(3,33-17-8-5-9-18-33)39(43)34-28-40(2,24-11-10-19-37(46)50-34)42(43,48)26-22-32-27-38(47)49-29-32/h4,6-7,14-15,27,30,33-36,39,44-45,48H,5,8-10,12-13,16-23,25-26,28-29H2,1-3H3/t30-,34+,35+,36-,39+,40+,41+,42-,43+/m1/s1
InChIKeyJLTBMFACUKDWJM-HWKCBIEFSA-N
MW688.95 g/mol
LogP7.24
Rot. Bonds12

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

(1S,2S,3S,6R,7S,8R,9R)-3-cyclohexyl-6,8-dihydroxy-7-[(1S,4R)-1-hydroxy-4-methyl-7-phenylheptyl]-3,9-dimethyl-8-[2-(5-oxo-2H-furan-3-yl)ethyl]-15-oxatricyclo[7.6.1.02,7]hexadec-10-yn-14-one (PubChem CID 163095003) has the molecular formula C43H60O7 and a molecular weight of 688.95 g/mol. Its IUPAC name is (1S,2S,3S,6R,7S,8R,9R)-3-cyclohexyl-6,8-dihydroxy-7-[(1S,4R)-1-hydroxy-4-methyl-7-phenylheptyl]-3,9-dimethyl-8-[2-(5-oxo-2H-furan-3-yl)ethyl]-15-oxatricyclo[7.6.1.02,7]hexadec-10-yn-14-one.

Molecular Properties

Compound Name(1S,2S,3S,6R,7S,8R,9R)-3-cyclohexyl-6,8-dihydroxy-7-[(1S,4R)-1-hydroxy-4-methyl-7-phenylheptyl]-3,9-dimethyl-8-[2-(5-oxo-2H-furan-3-yl)ethyl]-15-oxatricyclo[7.6.1.02,7]hexadec-10-yn-14-one
PubChem CID163095003
Molecular FormulaC43H60O7
Molecular Weight688.95 g/mol
Exact Mass688.43
IUPAC Name(1S,2S,3S,6R,7S,8R,9R)-3-cyclohexyl-6,8-dihydroxy-7-[(1S,4R)-1-hydroxy-4-methyl-7-phenylheptyl]-3,9-dimethyl-8-[2-(5-oxo-2H-furan-3-yl)ethyl]-15-oxatricyclo[7.6.1.02,7]hexadec-10-yn-14-one
SMILESC[C@H](CCCc1ccccc1)CC[C@H](O)[C@]12[C@H](O)CC[C@@](C)(C3CCCCC3)[C@@H]1[C@@H]1C[C@](C)(C#CCCC(=O)O1)[C@]2(O)CCC1=CC(=O)OC1
InChIInChI=1S/C43H60O7/c1-30(13-12-16-31-14-6-4-7-15-31)20-21-35(44)43-36(45)23-25-41(3,33-17-8-5-9-18-33)39(43)34-28-40(2,24-11-10-19-37(46)50-34)42(43,48)26-22-32-27-38(47)49-29-32/h4,6-7,14-15,27,30,33-36,39,44-45,48H,5,8-10,12-13,16-23,25-26,28-29H2,1-3H3/t30-,34+,35+,36-,39+,40+,41+,42-,43+/m1/s1
InChIKeyJLTBMFACUKDWJM-HWKCBIEFSA-N
XLogP7.24
TPSA113.29 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500688.95
LogP ≤ 57.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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

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Related Compounds

3'-benzyl-3-cyclopentyl-6,8-dihydroxy-7-(1-hydroxy-4-methyl-7-phenylheptyl)-3,9-dimethyl-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 162823509
(1R,2S,3S,6S,7R,8R,9R)-3-cyclohexyl-6,8-dihydroxy-3,9-dimethyl-7-(4-methylpentyl)-8-[2-(5-oxo-2H-furan-3-yl)ethyl]-15-oxatricyclo[7.6.1.02,7]hexadec-10-yn-14-one
CID 162929979
(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
(1R,2S,3S,6S,7R,8R,9R)-3-[(7R,9S)-dispiro[4.1.47.25]tridecan-9-yl]-6,8-dihydroxy-3,9-dimethyl-7-[(4R)-4-methyl-7-phenylheptyl]-8-[2-(5-oxo-2H-furan-3-yl)ethyl]-15-oxatricyclo[7.6.1.02,7]hexadec-10-yn-14-one
CID 162918034
(1R,2S,3S,3'S,6R,7S,8R,9R,13S)-3'-benzyl-6,8-dihydroxy-7-[(1R,4R)-1-hydroxy-4-methyl-7-phenylheptyl]-3,9-dimethyl-8-[2-(5-oxo-2H-furan-3-yl)ethyl]-3-[(1R,3S)-3-pentylcyclopentyl]spiro[15-oxatricyclo[7.6.1.02,7]hexadec-10-yne-13,1'-cyclohexane]-14-one
CID 163097445
(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
(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
15-cyclopentyl-10,12,25-trihydroxy-15,19-dimethyl-9-(2-methyl-5-phenylpentyl)-25-[2-(5-oxo-2H-furan-3-yl)ethyl]-24-oxapentacyclo[15.5.2.111,19.01,6.011,16]pentacosa-7,20-diyn-23-one
CID 162836570
15-cyclohexyl-10,12,25-trihydroxy-15,19-dimethyl-9-(2-methyl-5-phenylpentyl)-25-[2-(5-oxo-2H-furan-3-yl)ethyl]spiro[24-oxapentacyclo[15.5.2.111,19.01,6.011,16]pentacos-7-en-20-yne-5,1'-cyclopentane]-23-one
CID 162836482
6,8-dihydroxy-3,3,9-trimethyl-7-(4-methylpentyl)-8-[2-(5-oxo-2H-furan-3-yl)ethyl]-15-oxatricyclo[7.6.1.02,7]hexadec-10-yn-14-one
CID 162949750
3'-benzyl-6,8-dihydroxy-7-(1-hydroxy-4-methyl-7-phenylheptyl)-3,9-dimethyl-8-[2-(5-oxo-2H-furan-3-yl)ethyl]-3-(23-phenyl-7-heptacyclo[12.10.3.04,9.04,25.010,27.017,26.018,23]heptacosa-10,12,14(27),15,17(26)-pentaenyl)spiro[15-oxatricyclo[7.6.1.02,7]hexadec-10-yne-13,1'-cyclohexane]-14-one
CID 162842632
12,14-dihydroxy-9,15-dimethyl-13-(4-methyl-7-phenylheptyl)-14-[2-(5-oxo-2H-furan-3-yl)ethyl]-6-pentyl-21-oxa-2,3-diazapentacyclo[11.8.1.11,15.04,8.09,22]tricos-16-yn-20-one
CID 162867751

Frequently Asked Questions

What is the IUPAC name of (1S,2S,3S,6R,7S,8R,9R)-3-cyclohexyl-6,8-dihydroxy-7-[(1S,4R)-1-hydroxy-4-methyl-7-phenylheptyl]-3,9-dimethyl-8-[2-(5-oxo-2H-furan-3-yl)ethyl]-15-oxatricyclo[7.6.1.02,7]hexadec-10-yn-14-one?
The IUPAC name of (1S,2S,3S,6R,7S,8R,9R)-3-cyclohexyl-6,8-dihydroxy-7-[(1S,4R)-1-hydroxy-4-methyl-7-phenylheptyl]-3,9-dimethyl-8-[2-(5-oxo-2H-furan-3-yl)ethyl]-15-oxatricyclo[7.6.1.02,7]hexadec-10-yn-14-one (CID 163095003) is (1S,2S,3S,6R,7S,8R,9R)-3-cyclohexyl-6,8-dihydroxy-7-[(1S,4R)-1-hydroxy-4-methyl-7-phenylheptyl]-3,9-dimethyl-8-[2-(5-oxo-2H-furan-3-yl)ethyl]-15-oxatricyclo[7.6.1.02,7]hexadec-10-yn-14-one.
What is the SMILES notation for (1S,2S,3S,6R,7S,8R,9R)-3-cyclohexyl-6,8-dihydroxy-7-[(1S,4R)-1-hydroxy-4-methyl-7-phenylheptyl]-3,9-dimethyl-8-[2-(5-oxo-2H-furan-3-yl)ethyl]-15-oxatricyclo[7.6.1.02,7]hexadec-10-yn-14-one?
The canonical SMILES for (1S,2S,3S,6R,7S,8R,9R)-3-cyclohexyl-6,8-dihydroxy-7-[(1S,4R)-1-hydroxy-4-methyl-7-phenylheptyl]-3,9-dimethyl-8-[2-(5-oxo-2H-furan-3-yl)ethyl]-15-oxatricyclo[7.6.1.02,7]hexadec-10-yn-14-one is C[C@H](CCCc1ccccc1)CC[C@H](O)[C@]12[C@H](O)CC[C@@](C)(C3CCCCC3)[C@@H]1[C@@H]1C[C@](C)(C#CCCC(=O)O1)[C@]2(O)CCC1=CC(=O)OC1.
What is the InChIKey of (1S,2S,3S,6R,7S,8R,9R)-3-cyclohexyl-6,8-dihydroxy-7-[(1S,4R)-1-hydroxy-4-methyl-7-phenylheptyl]-3,9-dimethyl-8-[2-(5-oxo-2H-furan-3-yl)ethyl]-15-oxatricyclo[7.6.1.02,7]hexadec-10-yn-14-one?
The InChIKey is JLTBMFACUKDWJM-HWKCBIEFSA-N. The full InChI is InChI=1S/C43H60O7/c1-30(13-12-16-31-14-6-4-7-15-31)20-21-35(44)43-36(45)23-25-41(3,33-17-8-5-9-18-33)39(43)34-28-40(2,24-11-10-19-37(46)50-34)42(43,48)26-22-32-27-38(47)49-29-32/h4,6-7,14-15,27,30,33-36,39,44-45,48H,5,8-10,12-13,16-23,25-26,28-29H2,1-3H3/t30-,34+,35+,36-,39+,40+,41+,42-,43+/m1/s1.
What are the key properties of (1S,2S,3S,6R,7S,8R,9R)-3-cyclohexyl-6,8-dihydroxy-7-[(1S,4R)-1-hydroxy-4-methyl-7-phenylheptyl]-3,9-dimethyl-8-[2-(5-oxo-2H-furan-3-yl)ethyl]-15-oxatricyclo[7.6.1.02,7]hexadec-10-yn-14-one?
(1S,2S,3S,6R,7S,8R,9R)-3-cyclohexyl-6,8-dihydroxy-7-[(1S,4R)-1-hydroxy-4-methyl-7-phenylheptyl]-3,9-dimethyl-8-[2-(5-oxo-2H-furan-3-yl)ethyl]-15-oxatricyclo[7.6.1.02,7]hexadec-10-yn-14-one has a molecular weight of 688.95 g/mol, XLogP of 7.24, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3S,6R,7S,8R,9R)-3-cyclohexyl-6,8-dihydroxy-7-[(1S,4R)-1-hydroxy-4-methyl-7-phenylheptyl]-3,9-dimethyl-8-[2-(5-oxo-2H-furan-3-yl)ethyl]-15-oxatricyclo[7.6.1.02,7]hexadec-10-yn-14-one is sourced from PubChem (CID 163095003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).