[(1R,2S,5S,6S,7R,9R,12S,13R)-2,12,13-trihydroxy-5,9-dimethyl-5-[(2S,5S,7S,16R)-2-(3-methylbutyl)-16-(2-phenylethyl)trispiro[4.1.1.59.27.25]octadecan-12-yl]-12-[(3R)-3-methyl-6-phenylhexyl]-13-[2-(5-oxo-2H-furan-3-yl)ethyl]-7-tricyclo[7.3.1.01,6]tridec-10-enyl] acetate

C67H96O7 — CID 162950305

IUPAC[(1R,2S,5S,6S,7R,9R,12S,13R)-2,12,13-trihydroxy-5,9-dimethyl-5-[(2S,5S,7S,16R)-2-(3-methylbutyl)-16-(2-phenylethyl)trispiro[4.1.1.59.27.25]octadecan-12-yl]-12-[(3R)-3-methyl-6-phenylhexyl]-13-[2-(5-oxo-2H-furan-3-yl)ethyl]-7-tricyclo[7.3.1.01,6]tridec-10-enyl] acetate
SMILESCC(=O)O[C@@H]1C[C@]2(C)C=C[C@@](O)(CC[C@H](C)CCCc3ccccc3)[C@]3([C@@H]1[C@](C)(C1CCC4(CC1)C[C@@H](CCc1ccccc1)[C@@]1(CC[C@]5(CC[C@H](CCC(C)C)C5)C1)C4)CC[C@@H]3O)[C@@]2(O)CCC1=CC(=O)OC1
InChIInChI=1S/C67H96O7/c1-47(2)20-21-52-25-31-63(41-52)37-38-64(46-63)45-62(42-55(64)23-22-51-17-11-8-12-18-51)32-27-54(28-33-62)61(6)30-29-57(69)67-59(61)56(74-49(4)68)43-60(5,66(67,72)35-26-53-40-58(70)73-44-53)36-39-65(67,71)34-24-48(3)14-13-19-50-15-9-7-10-16-50/h7-12,15-18,36,39-40,47-48,52,54-57,59,69,71-72H,13-14,19-35,37-38,41-46H2,1-6H3/t48-,52+,54?,55-,56-,57+,59+,60+,61+,62?,63+,64+,65+,66-,67+/m1/s1
InChIKeyXWLZJQNKMXTXRQ-IHGXKAQQSA-N
MW1013.50 g/mol
LogP14.44
Rot. Bonds18

About [(1R,2S,5S,6S,7R,9R,12S,13R)-2,12,13-trihydroxy-5,9-dimethyl-5-[(2S,5S,7S,16R)-2-(3-methylbutyl)-16-(2-phenylethyl)trispiro[4.1.1.59.27.25]octadecan-12-yl]-12-[(3R)-3-methyl-6-phenylhexyl]-13-[2-(5-oxo-2H-furan-3-yl)ethyl]-7-tricyclo[7.3.1.01,6]tridec-10-enyl] acetate

[(1R,2S,5S,6S,7R,9R,12S,13R)-2,12,13-trihydroxy-5,9-dimethyl-5-[(2S,5S,7S,16R)-2-(3-methylbutyl)-16-(2-phenylethyl)trispiro[4.1.1.59.27.25]octadecan-12-yl]-12-[(3R)-3-methyl-6-phenylhexyl]-13-[2-(5-oxo-2H-furan-3-yl)ethyl]-7-tricyclo[7.3.1.01,6]tridec-10-enyl] acetate (PubChem CID 162950305) has the molecular formula C67H96O7 and a molecular weight of 1013.50 g/mol. Its IUPAC name is [(1R,2S,5S,6S,7R,9R,12S,13R)-2,12,13-trihydroxy-5,9-dimethyl-5-[(2S,5S,7S,16R)-2-(3-methylbutyl)-16-(2-phenylethyl)trispiro[4.1.1.59.27.25]octadecan-12-yl]-12-[(3R)-3-methyl-6-phenylhexyl]-13-[2-(5-oxo-2H-furan-3-yl)ethyl]-7-tricyclo[7.3.1.01,6]tridec-10-enyl] acetate.

Molecular Properties

Compound Name[(1R,2S,5S,6S,7R,9R,12S,13R)-2,12,13-trihydroxy-5,9-dimethyl-5-[(2S,5S,7S,16R)-2-(3-methylbutyl)-16-(2-phenylethyl)trispiro[4.1.1.59.27.25]octadecan-12-yl]-12-[(3R)-3-methyl-6-phenylhexyl]-13-[2-(5-oxo-2H-furan-3-yl)ethyl]-7-tricyclo[7.3.1.01,6]tridec-10-enyl] acetate
PubChem CID162950305
Molecular FormulaC67H96O7
Molecular Weight1013.50 g/mol
Exact Mass1012.72
IUPAC Name[(1R,2S,5S,6S,7R,9R,12S,13R)-2,12,13-trihydroxy-5,9-dimethyl-5-[(2S,5S,7S,16R)-2-(3-methylbutyl)-16-(2-phenylethyl)trispiro[4.1.1.59.27.25]octadecan-12-yl]-12-[(3R)-3-methyl-6-phenylhexyl]-13-[2-(5-oxo-2H-furan-3-yl)ethyl]-7-tricyclo[7.3.1.01,6]tridec-10-enyl] acetate
SMILESCC(=O)O[C@@H]1C[C@]2(C)C=C[C@@](O)(CC[C@H](C)CCCc3ccccc3)[C@]3([C@@H]1[C@](C)(C1CCC4(CC1)C[C@@H](CCc1ccccc1)[C@@]1(CC[C@]5(CC[C@H](CCC(C)C)C5)C1)C4)CC[C@@H]3O)[C@@]2(O)CCC1=CC(=O)OC1
InChIInChI=1S/C67H96O7/c1-47(2)20-21-52-25-31-63(41-52)37-38-64(46-63)45-62(42-55(64)23-22-51-17-11-8-12-18-51)32-27-54(28-33-62)61(6)30-29-57(69)67-59(61)56(74-49(4)68)43-60(5,66(67,72)35-26-53-40-58(70)73-44-53)36-39-65(67,71)34-24-48(3)14-13-19-50-15-9-7-10-16-50/h7-12,15-18,36,39-40,47-48,52,54-57,59,69,71-72H,13-14,19-35,37-38,41-46H2,1-6H3/t48-,52+,54?,55-,56-,57+,59+,60+,61+,62?,63+,64+,65+,66-,67+/m1/s1
InChIKeyXWLZJQNKMXTXRQ-IHGXKAQQSA-N
XLogP14.44
TPSA113.29 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds18
Heavy Atoms74
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001013.50
LogP ≤ 514.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(1R,2S,5S,6S,7R,9R,12S,13R)-2,12,13-trihydroxy-5,9-dimethyl-5-[(2S,5S,7S,16R)-2-(3-methylbutyl)-16-(2-phenylethyl)trispiro[4.1.1.59.27.25]octadecan-12-yl]-12-[(3R)-3-methyl-6-phenylhexyl]-13-[2-(5-oxo-2H-furan-3-yl)ethyl]-7-tricyclo[7.3.1.01,6]tridec-10-enyl] acetate with MolForge

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Related Compounds

[6,8,20-trihydroxy-3,11-dimethyl-6-(3-methyl-6-phenylhexyl)-20-[2-(5-oxo-2H-furan-3-yl)ethyl]-14-pentyl-17,18-diazapentacyclo[9.7.1.13,7.07,19.012,16]icos-4-en-1-yl] acetate
CID 163080398
[(1R,2R,5R,7R,9R,12S,13R)-2,13-dihydroxy-5,9-dimethyl-12-[(3R)-3-methyl-6-phenylhexyl]-13-[2-(5-oxo-2H-furan-3-yl)ethyl]-5-[(1R,3R)-3-pentylcyclopentyl]-7-tricyclo[7.3.1.01,6]tridec-10-enyl] acetate
CID 162829370
[2,12,13-trihydroxy-5,9-dimethyl-12-(3-methyl-6-phenylhexyl)-13-[2-(5-oxo-2H-furan-3-yl)ethyl]-5-(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)-7-tricyclo[7.3.1.01,6]tridec-10-enyl] cyclohexanecarboxylate
CID 163101903
[(1R,2R,5S,6S,7R,9R,12R,13R)-2,12,13-trihydroxy-5,9-dimethyl-13-[2-(5-oxo-2H-furan-3-yl)ethyl]-5-spiro[4.5]decan-8-yl-7-tricyclo[7.3.1.01,6]tridec-10-enyl] acetate
CID 163100977
[4,5-dihydroxy-4a-(1-hydroxy-4-methyl-7-phenylheptyl)-3,8-dimethyl-4-[2-(5-oxo-2H-furan-3-yl)ethyl]-8-[3-(2-phenylethyl)-12-tetracyclo[9.3.1.11,4.14,7]heptadec-9-ynyl]-2,3,5,6,7,8a-hexahydro-1H-naphthalen-1-yl] acetate
CID 163021701
trans-[(1R,2S,5S,6S,7R,9R,12S,13R)-2,12,13-trihydroxy-5,9-dimethyl-12-[(3R)-3-methyl-6-phenylhexyl]-13-[2-(5-oxo-2H-furan-3-yl)ethyl]-5-[(1S,4R,7R,9S,18R,23S,25R)-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]-7-tricyclo[7.3.1.01,6]tridec-10-enyl] (1R,3R)-3-(1-phenylcyclohexyl)cyclohexane-1-carboxylate
CID 163099897
[5-cyclopentyl-2,13-dihydroxy-5,9-dimethyl-13-[2-(5-oxo-2H-furan-3-yl)ethyl]-7-tricyclo[7.3.1.01,6]tridec-10-enyl] acetate
CID 162837932
[(1R,3R,6R,7R,8S,11S,12S,16R,19S,20R)-8,20-dihydroxy-3,11-dimethyl-6-[(3R)-3-methyl-6-phenylhexyl]-20-[2-(5-oxo-2H-furan-3-yl)ethyl]-17,18-diazapentacyclo[9.7.1.13,7.07,19.012,16]icos-4-en-1-yl] acetate
CID 162838423
(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
(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
(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,3R,4R,4aR,5S,8S,8aS)-4,5-dihydroxy-3,4a,8-trimethyl-4-[2-(5-oxo-2H-furan-3-yl)ethyl]-8-spiro[4.5]decan-8-yl-2,3,5,6,7,8a-hexahydro-1H-naphthalen-1-yl] acetate
CID 162832687

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,5S,6S,7R,9R,12S,13R)-2,12,13-trihydroxy-5,9-dimethyl-5-[(2S,5S,7S,16R)-2-(3-methylbutyl)-16-(2-phenylethyl)trispiro[4.1.1.59.27.25]octadecan-12-yl]-12-[(3R)-3-methyl-6-phenylhexyl]-13-[2-(5-oxo-2H-furan-3-yl)ethyl]-7-tricyclo[7.3.1.01,6]tridec-10-enyl] acetate?
The IUPAC name of [(1R,2S,5S,6S,7R,9R,12S,13R)-2,12,13-trihydroxy-5,9-dimethyl-5-[(2S,5S,7S,16R)-2-(3-methylbutyl)-16-(2-phenylethyl)trispiro[4.1.1.59.27.25]octadecan-12-yl]-12-[(3R)-3-methyl-6-phenylhexyl]-13-[2-(5-oxo-2H-furan-3-yl)ethyl]-7-tricyclo[7.3.1.01,6]tridec-10-enyl] acetate (CID 162950305) is [(1R,2S,5S,6S,7R,9R,12S,13R)-2,12,13-trihydroxy-5,9-dimethyl-5-[(2S,5S,7S,16R)-2-(3-methylbutyl)-16-(2-phenylethyl)trispiro[4.1.1.59.27.25]octadecan-12-yl]-12-[(3R)-3-methyl-6-phenylhexyl]-13-[2-(5-oxo-2H-furan-3-yl)ethyl]-7-tricyclo[7.3.1.01,6]tridec-10-enyl] acetate.
What is the SMILES notation for [(1R,2S,5S,6S,7R,9R,12S,13R)-2,12,13-trihydroxy-5,9-dimethyl-5-[(2S,5S,7S,16R)-2-(3-methylbutyl)-16-(2-phenylethyl)trispiro[4.1.1.59.27.25]octadecan-12-yl]-12-[(3R)-3-methyl-6-phenylhexyl]-13-[2-(5-oxo-2H-furan-3-yl)ethyl]-7-tricyclo[7.3.1.01,6]tridec-10-enyl] acetate?
The canonical SMILES for [(1R,2S,5S,6S,7R,9R,12S,13R)-2,12,13-trihydroxy-5,9-dimethyl-5-[(2S,5S,7S,16R)-2-(3-methylbutyl)-16-(2-phenylethyl)trispiro[4.1.1.59.27.25]octadecan-12-yl]-12-[(3R)-3-methyl-6-phenylhexyl]-13-[2-(5-oxo-2H-furan-3-yl)ethyl]-7-tricyclo[7.3.1.01,6]tridec-10-enyl] acetate is CC(=O)O[C@@H]1C[C@]2(C)C=C[C@@](O)(CC[C@H](C)CCCc3ccccc3)[C@]3([C@@H]1[C@](C)(C1CCC4(CC1)C[C@@H](CCc1ccccc1)[C@@]1(CC[C@]5(CC[C@H](CCC(C)C)C5)C1)C4)CC[C@@H]3O)[C@@]2(O)CCC1=CC(=O)OC1.
What is the InChIKey of [(1R,2S,5S,6S,7R,9R,12S,13R)-2,12,13-trihydroxy-5,9-dimethyl-5-[(2S,5S,7S,16R)-2-(3-methylbutyl)-16-(2-phenylethyl)trispiro[4.1.1.59.27.25]octadecan-12-yl]-12-[(3R)-3-methyl-6-phenylhexyl]-13-[2-(5-oxo-2H-furan-3-yl)ethyl]-7-tricyclo[7.3.1.01,6]tridec-10-enyl] acetate?
The InChIKey is XWLZJQNKMXTXRQ-IHGXKAQQSA-N. The full InChI is InChI=1S/C67H96O7/c1-47(2)20-21-52-25-31-63(41-52)37-38-64(46-63)45-62(42-55(64)23-22-51-17-11-8-12-18-51)32-27-54(28-33-62)61(6)30-29-57(69)67-59(61)56(74-49(4)68)43-60(5,66(67,72)35-26-53-40-58(70)73-44-53)36-39-65(67,71)34-24-48(3)14-13-19-50-15-9-7-10-16-50/h7-12,15-18,36,39-40,47-48,52,54-57,59,69,71-72H,13-14,19-35,37-38,41-46H2,1-6H3/t48-,52+,54?,55-,56-,57+,59+,60+,61+,62?,63+,64+,65+,66-,67+/m1/s1.
What are the key properties of [(1R,2S,5S,6S,7R,9R,12S,13R)-2,12,13-trihydroxy-5,9-dimethyl-5-[(2S,5S,7S,16R)-2-(3-methylbutyl)-16-(2-phenylethyl)trispiro[4.1.1.59.27.25]octadecan-12-yl]-12-[(3R)-3-methyl-6-phenylhexyl]-13-[2-(5-oxo-2H-furan-3-yl)ethyl]-7-tricyclo[7.3.1.01,6]tridec-10-enyl] acetate?
[(1R,2S,5S,6S,7R,9R,12S,13R)-2,12,13-trihydroxy-5,9-dimethyl-5-[(2S,5S,7S,16R)-2-(3-methylbutyl)-16-(2-phenylethyl)trispiro[4.1.1.59.27.25]octadecan-12-yl]-12-[(3R)-3-methyl-6-phenylhexyl]-13-[2-(5-oxo-2H-furan-3-yl)ethyl]-7-tricyclo[7.3.1.01,6]tridec-10-enyl] acetate has a molecular weight of 1013.50 g/mol, XLogP of 14.44, 18 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,5S,6S,7R,9R,12S,13R)-2,12,13-trihydroxy-5,9-dimethyl-5-[(2S,5S,7S,16R)-2-(3-methylbutyl)-16-(2-phenylethyl)trispiro[4.1.1.59.27.25]octadecan-12-yl]-12-[(3R)-3-methyl-6-phenylhexyl]-13-[2-(5-oxo-2H-furan-3-yl)ethyl]-7-tricyclo[7.3.1.01,6]tridec-10-enyl] acetate is sourced from PubChem (CID 162950305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).