5-[[(1S,2R,5R,7S,10S,11S,14R,15R,16S)-18-(4-methoxyphenyl)-10,14-dimethyl-15-(5-oxo-2H-furan-3-yl)-17,19-dioxapentacyclo[14.3.1.01,14.02,11.05,10]icosan-7-yl]oxy]-5-oxopentanoic acid

C36H46O9 — CID 10817682

IUPAC5-[[(1S,2R,5R,7S,10S,11S,14R,15R,16S)-18-(4-methoxyphenyl)-10,14-dimethyl-15-(5-oxo-2H-furan-3-yl)-17,19-dioxapentacyclo[14.3.1.01,14.02,11.05,10]icosan-7-yl]oxy]-5-oxopentanoic acid
SMILESCOc1ccc(C2O[C@H]3C[C@]4(O2)[C@@H]2CC[C@@H]5C[C@@H](OC(=O)CCCC(=O)O)CC[C@]5(C)[C@H]2CC[C@]4(C)[C@H]3C2=CC(=O)OC2)cc1
InChIInChI=1S/C36H46O9/c1-34-15-13-25(43-30(39)6-4-5-29(37)38)18-23(34)9-12-27-26(34)14-16-35(2)32(22-17-31(40)42-20-22)28-19-36(27,35)45-33(44-28)21-7-10-24(41-3)11-8-21/h7-8,10-11,17,23,25-28,32-33H,4-6,9,12-16,18-20H2,1-3H3,(H,37,38)/t23-,25+,26+,27-,28+,32+,33?,34+,35-,36+/m1/s1
InChIKeyOZXXCHNLUBXCDA-WUSSCUPXSA-N
MW622.76 g/mol
LogP6.15
Rot. Bonds8

About 5-[[(1S,2R,5R,7S,10S,11S,14R,15R,16S)-18-(4-methoxyphenyl)-10,14-dimethyl-15-(5-oxo-2H-furan-3-yl)-17,19-dioxapentacyclo[14.3.1.01,14.02,11.05,10]icosan-7-yl]oxy]-5-oxopentanoic acid

5-[[(1S,2R,5R,7S,10S,11S,14R,15R,16S)-18-(4-methoxyphenyl)-10,14-dimethyl-15-(5-oxo-2H-furan-3-yl)-17,19-dioxapentacyclo[14.3.1.01,14.02,11.05,10]icosan-7-yl]oxy]-5-oxopentanoic acid (PubChem CID 10817682) has the molecular formula C36H46O9 and a molecular weight of 622.76 g/mol. Its IUPAC name is 5-[[(1S,2R,5R,7S,10S,11S,14R,15R,16S)-18-(4-methoxyphenyl)-10,14-dimethyl-15-(5-oxo-2H-furan-3-yl)-17,19-dioxapentacyclo[14.3.1.01,14.02,11.05,10]icosan-7-yl]oxy]-5-oxopentanoic acid.

Molecular Properties

Compound Name5-[[(1S,2R,5R,7S,10S,11S,14R,15R,16S)-18-(4-methoxyphenyl)-10,14-dimethyl-15-(5-oxo-2H-furan-3-yl)-17,19-dioxapentacyclo[14.3.1.01,14.02,11.05,10]icosan-7-yl]oxy]-5-oxopentanoic acid
PubChem CID10817682
Molecular FormulaC36H46O9
Molecular Weight622.76 g/mol
Exact Mass622.31
IUPAC Name5-[[(1S,2R,5R,7S,10S,11S,14R,15R,16S)-18-(4-methoxyphenyl)-10,14-dimethyl-15-(5-oxo-2H-furan-3-yl)-17,19-dioxapentacyclo[14.3.1.01,14.02,11.05,10]icosan-7-yl]oxy]-5-oxopentanoic acid
SMILESCOc1ccc(C2O[C@H]3C[C@]4(O2)[C@@H]2CC[C@@H]5C[C@@H](OC(=O)CCCC(=O)O)CC[C@]5(C)[C@H]2CC[C@]4(C)[C@H]3C2=CC(=O)OC2)cc1
InChIInChI=1S/C36H46O9/c1-34-15-13-25(43-30(39)6-4-5-29(37)38)18-23(34)9-12-27-26(34)14-16-35(2)32(22-17-31(40)42-20-22)28-19-36(27,35)45-33(44-28)21-7-10-24(41-3)11-8-21/h7-8,10-11,17,23,25-28,32-33H,4-6,9,12-16,18-20H2,1-3H3,(H,37,38)/t23-,25+,26+,27-,28+,32+,33?,34+,35-,36+/m1/s1
InChIKeyOZXXCHNLUBXCDA-WUSSCUPXSA-N
XLogP6.15
TPSA117.59 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.76
LogP ≤ 56.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 5-[[(1S,2R,5R,7S,10S,11S,14R,15R,16S)-18-(4-methoxyphenyl)-10,14-dimethyl-15-(5-oxo-2H-furan-3-yl)-17,19-dioxapentacyclo[14.3.1.01,14.02,11.05,10]icosan-7-yl]oxy]-5-oxopentanoic acid with MolForge

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Related Compounds

(2S)-5-(diaminomethylideneamino)-2-[[9-[[(1S,2R,5R,7S,10S,11S,14R,15R,16S)-18-(4-methoxyphenyl)-10,14-dimethyl-15-(5-oxo-2H-furan-3-yl)-17,19-dioxapentacyclo[14.3.1.01,14.02,11.05,10]icosan-7-yl]oxy]-9-oxononanoyl]amino]pentanoic acid
CID 10795585
4-[[(9S)-16-(3-carboxypropanoyloxy)-14-hydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-4-oxobutanoic acid
CID 46494891
[(3S,5S,8R,9S,10S,13R,14S,16S,17S)-16-(2-bromoacetyl)oxy-14-hydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] 2-bromoacetate
CID 124906320
[2-[[(8R,9S)-14-hydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-3-[2-(trimethylazaniumyl)acetyl]oxy-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-16-yl]oxy]-2-oxoethyl]-trimethylazanium
CID 46397427
[(3S,5S,8R,9S,10S,13R,14R,17S)-14-hydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] 2-bromoacetate
CID 129448527
[(3S,5S,8R,9S,10S,13R,14S,17S)-14-hydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] 2-bromoacetate
CID 129448526
[(3S,5R,8R,9S,10S,13R,14S,16S,17R)-16-acetyloxy-14-hydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 13370866
[(3R,5R,8R,9S,10S,13R,14R,16R,17R)-16-acetyloxy-14-hydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 99568674
(2S)-5-(diaminomethylideneamino)-2-[[9-[[(3S,5R,8R,9S,10S,13R,14S,16S,17R)-14,16-dihydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-9-oxononanoyl]amino]pentanoic acid
CID 10652423
(2S)-5-(diaminomethylideneamino)-2-[[7-[[(3S,5R,8R,9S,10S,13R,14S,16S,17R)-14,16-dihydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-7-oxoheptanoyl]amino]pentanoic acid
CID 10747172
6-[[(3S,5R,10S,13R,14S,17R)-14-hydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-6-oxohexanoic acid
CID 5315527
4-[[(3S,5S,8R,9S,10S,12S,13S,14S,17R)-12,14-dihydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-4-oxobutanoic acid
CID 51722224

Frequently Asked Questions

What is the IUPAC name of 5-[[(1S,2R,5R,7S,10S,11S,14R,15R,16S)-18-(4-methoxyphenyl)-10,14-dimethyl-15-(5-oxo-2H-furan-3-yl)-17,19-dioxapentacyclo[14.3.1.01,14.02,11.05,10]icosan-7-yl]oxy]-5-oxopentanoic acid?
The IUPAC name of 5-[[(1S,2R,5R,7S,10S,11S,14R,15R,16S)-18-(4-methoxyphenyl)-10,14-dimethyl-15-(5-oxo-2H-furan-3-yl)-17,19-dioxapentacyclo[14.3.1.01,14.02,11.05,10]icosan-7-yl]oxy]-5-oxopentanoic acid (CID 10817682) is 5-[[(1S,2R,5R,7S,10S,11S,14R,15R,16S)-18-(4-methoxyphenyl)-10,14-dimethyl-15-(5-oxo-2H-furan-3-yl)-17,19-dioxapentacyclo[14.3.1.01,14.02,11.05,10]icosan-7-yl]oxy]-5-oxopentanoic acid.
What is the SMILES notation for 5-[[(1S,2R,5R,7S,10S,11S,14R,15R,16S)-18-(4-methoxyphenyl)-10,14-dimethyl-15-(5-oxo-2H-furan-3-yl)-17,19-dioxapentacyclo[14.3.1.01,14.02,11.05,10]icosan-7-yl]oxy]-5-oxopentanoic acid?
The canonical SMILES for 5-[[(1S,2R,5R,7S,10S,11S,14R,15R,16S)-18-(4-methoxyphenyl)-10,14-dimethyl-15-(5-oxo-2H-furan-3-yl)-17,19-dioxapentacyclo[14.3.1.01,14.02,11.05,10]icosan-7-yl]oxy]-5-oxopentanoic acid is COc1ccc(C2O[C@H]3C[C@]4(O2)[C@@H]2CC[C@@H]5C[C@@H](OC(=O)CCCC(=O)O)CC[C@]5(C)[C@H]2CC[C@]4(C)[C@H]3C2=CC(=O)OC2)cc1.
What is the InChIKey of 5-[[(1S,2R,5R,7S,10S,11S,14R,15R,16S)-18-(4-methoxyphenyl)-10,14-dimethyl-15-(5-oxo-2H-furan-3-yl)-17,19-dioxapentacyclo[14.3.1.01,14.02,11.05,10]icosan-7-yl]oxy]-5-oxopentanoic acid?
The InChIKey is OZXXCHNLUBXCDA-WUSSCUPXSA-N. The full InChI is InChI=1S/C36H46O9/c1-34-15-13-25(43-30(39)6-4-5-29(37)38)18-23(34)9-12-27-26(34)14-16-35(2)32(22-17-31(40)42-20-22)28-19-36(27,35)45-33(44-28)21-7-10-24(41-3)11-8-21/h7-8,10-11,17,23,25-28,32-33H,4-6,9,12-16,18-20H2,1-3H3,(H,37,38)/t23-,25+,26+,27-,28+,32+,33?,34+,35-,36+/m1/s1.
What are the key properties of 5-[[(1S,2R,5R,7S,10S,11S,14R,15R,16S)-18-(4-methoxyphenyl)-10,14-dimethyl-15-(5-oxo-2H-furan-3-yl)-17,19-dioxapentacyclo[14.3.1.01,14.02,11.05,10]icosan-7-yl]oxy]-5-oxopentanoic acid?
5-[[(1S,2R,5R,7S,10S,11S,14R,15R,16S)-18-(4-methoxyphenyl)-10,14-dimethyl-15-(5-oxo-2H-furan-3-yl)-17,19-dioxapentacyclo[14.3.1.01,14.02,11.05,10]icosan-7-yl]oxy]-5-oxopentanoic acid has a molecular weight of 622.76 g/mol, XLogP of 6.15, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(1S,2R,5R,7S,10S,11S,14R,15R,16S)-18-(4-methoxyphenyl)-10,14-dimethyl-15-(5-oxo-2H-furan-3-yl)-17,19-dioxapentacyclo[14.3.1.01,14.02,11.05,10]icosan-7-yl]oxy]-5-oxopentanoic acid is sourced from PubChem (CID 10817682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).