(2S,3S,4S,5R,6R)-6-[[(1R,2R,4R,6S,7S,10R,11R,14S)-17-acetyloxy-6-(furan-3-yl)-1,7,11,15,15-pentamethyl-18-oxo-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadeca-12,16-dien-14-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

C34H42O12 — CID 163025080

IUPAC(2S,3S,4S,5R,6R)-6-[[(1R,2R,4R,6S,7S,10R,11R,14S)-17-acetyloxy-6-(furan-3-yl)-1,7,11,15,15-pentamethyl-18-oxo-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadeca-12,16-dien-14-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILESCC(=O)OC1=C2C(C)(C)[C@@H](O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)C=C[C@]2(C)[C@H]2CC[C@@]3(C)[C@H](c4ccoc4)C[C@H]4O[C@]43[C@]2(C)C1=O
InChIInChI=1S/C34H42O12/c1-15(35)43-25-26-30(2,3)19(44-29-23(38)21(36)22(37)24(45-29)28(40)41)8-10-31(26,4)18-7-11-32(5)17(16-9-12-42-14-16)13-20-34(32,46-20)33(18,6)27(25)39/h8-10,12,14,17-24,29,36-38H,7,11,13H2,1-6H3,(H,40,41)/t17-,18+,19-,20+,21-,22-,23+,24-,29+,31+,32-,33-,34+/m0/s1
InChIKeySRJWEYKLPFHLJV-MJSWHEGGSA-N
MW642.70 g/mol
LogP2.61
Rot. Bonds5

About (2S,3S,4S,5R,6R)-6-[[(1R,2R,4R,6S,7S,10R,11R,14S)-17-acetyloxy-6-(furan-3-yl)-1,7,11,15,15-pentamethyl-18-oxo-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadeca-12,16-dien-14-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

(2S,3S,4S,5R,6R)-6-[[(1R,2R,4R,6S,7S,10R,11R,14S)-17-acetyloxy-6-(furan-3-yl)-1,7,11,15,15-pentamethyl-18-oxo-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadeca-12,16-dien-14-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (PubChem CID 163025080) has the molecular formula C34H42O12 and a molecular weight of 642.70 g/mol. Its IUPAC name is (2S,3S,4S,5R,6R)-6-[[(1R,2R,4R,6S,7S,10R,11R,14S)-17-acetyloxy-6-(furan-3-yl)-1,7,11,15,15-pentamethyl-18-oxo-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadeca-12,16-dien-14-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3S,4S,5R,6R)-6-[[(1R,2R,4R,6S,7S,10R,11R,14S)-17-acetyloxy-6-(furan-3-yl)-1,7,11,15,15-pentamethyl-18-oxo-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadeca-12,16-dien-14-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
PubChem CID163025080
Molecular FormulaC34H42O12
Molecular Weight642.70 g/mol
Exact Mass642.27
IUPAC Name(2S,3S,4S,5R,6R)-6-[[(1R,2R,4R,6S,7S,10R,11R,14S)-17-acetyloxy-6-(furan-3-yl)-1,7,11,15,15-pentamethyl-18-oxo-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadeca-12,16-dien-14-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILESCC(=O)OC1=C2C(C)(C)[C@@H](O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)C=C[C@]2(C)[C@H]2CC[C@@]3(C)[C@H](c4ccoc4)C[C@H]4O[C@]43[C@]2(C)C1=O
InChIInChI=1S/C34H42O12/c1-15(35)43-25-26-30(2,3)19(44-29-23(38)21(36)22(37)24(45-29)28(40)41)8-10-31(26,4)18-7-11-32(5)17(16-9-12-42-14-16)13-20-34(32,46-20)33(18,6)27(25)39/h8-10,12,14,17-24,29,36-38H,7,11,13H2,1-6H3,(H,40,41)/t17-,18+,19-,20+,21-,22-,23+,24-,29+,31+,32-,33-,34+/m0/s1
InChIKeySRJWEYKLPFHLJV-MJSWHEGGSA-N
XLogP2.61
TPSA185.49 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.70
LogP ≤ 52.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze (2S,3S,4S,5R,6R)-6-[[(1R,2R,4R,6S,7S,10R,11R,14S)-17-acetyloxy-6-(furan-3-yl)-1,7,11,15,15-pentamethyl-18-oxo-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadeca-12,16-dien-14-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid with MolForge

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Related Compounds

(1R,2R,7S,10R,11R)-6-(furan-3-yl)-17-hydroxy-1,7,11,15,15-pentamethyl-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadeca-12,16-diene-14,18-dione
CID 154790325
16-(furan-3-yl)-9-hydroxy-2,7,7,11,17-pentamethyl-6,13-dioxapentacyclo[9.8.0.02,8.012,14.012,17]nonadec-3-ene-5,10-dione
CID 3501312
[(1R,2R,4R,6S,7S,9R,10R,11R)-6-(furan-3-yl)-17-methoxy-1,7,11,15,15-pentamethyl-14,18-dioxo-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadeca-12,16-dien-9-yl] acetate
CID 71297197
(1R,2S,5S,6S,8S,10S,11S,12S,13R,16R,20S)-6-(furan-3-yl)-12-hydroxy-1,5,11,16-tetramethyl-9,14-dioxahexacyclo[11.6.1.02,11.05,10.08,10.016,20]icos-17-en-19-one
CID 132516272
(1S,2R,4R,6S,7S,10R,11S,12S,14R,16S,18R)-6-(furan-3-yl)-1,7,11,15,15-pentamethyl-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecane-12,14,18-triol
CID 101297609
[(1S,2S,4R,7S,11R)-6-(furan-3-yl)-17-hydroxy-1,7,11,15,15-pentamethyl-14,18-dioxo-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadeca-12,16-dien-9-yl] acetate
CID 16757920
(1R,2R,7S,10S,11R)-6-(furan-3-yl)-9,17-dihydroxy-1,7,11,15,15-pentamethyl-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadeca-12,16-diene-14,18-dione
CID 129316567
(1R,2S,4S,6S,7S,9R,10R,11R)-6-(furan-3-yl)-9,17-dihydroxy-1,7,11,15,15-pentamethyl-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadeca-12,16-diene-14,18-dione
CID 163038993
(6R)-3,4,5-trihydroxy-6-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]oxane-2-carboxylic acid
CID 45049544
(2S,3R,4S,6aR,6bS,8aS,14bR)-3-[(2R,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-2-hydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4,8a-dicarboxylic acid
CID 146014858
[(1S,7S,8S,12S,13S,15R,19R)-13-acetyloxy-7-(furan-3-yl)-15-hydroxy-1,8,12,16,16-pentamethyl-5-oxo-3,6-dioxapentacyclo[9.8.0.02,4.02,8.012,17]nonadecan-19-yl] acetate
CID 6708634
[(1S,2R,4S,7S,8S,11R,12R,17R,19R)-7-(furan-3-yl)-1,8,12,16,16-pentamethyl-5,15-dioxo-3,6-dioxapentacyclo[9.8.0.02,4.02,8.012,17]nonadec-13-en-19-yl] acetate
CID 12004512

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5R,6R)-6-[[(1R,2R,4R,6S,7S,10R,11R,14S)-17-acetyloxy-6-(furan-3-yl)-1,7,11,15,15-pentamethyl-18-oxo-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadeca-12,16-dien-14-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?
The IUPAC name of (2S,3S,4S,5R,6R)-6-[[(1R,2R,4R,6S,7S,10R,11R,14S)-17-acetyloxy-6-(furan-3-yl)-1,7,11,15,15-pentamethyl-18-oxo-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadeca-12,16-dien-14-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (CID 163025080) is (2S,3S,4S,5R,6R)-6-[[(1R,2R,4R,6S,7S,10R,11R,14S)-17-acetyloxy-6-(furan-3-yl)-1,7,11,15,15-pentamethyl-18-oxo-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadeca-12,16-dien-14-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid.
What is the SMILES notation for (2S,3S,4S,5R,6R)-6-[[(1R,2R,4R,6S,7S,10R,11R,14S)-17-acetyloxy-6-(furan-3-yl)-1,7,11,15,15-pentamethyl-18-oxo-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadeca-12,16-dien-14-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?
The canonical SMILES for (2S,3S,4S,5R,6R)-6-[[(1R,2R,4R,6S,7S,10R,11R,14S)-17-acetyloxy-6-(furan-3-yl)-1,7,11,15,15-pentamethyl-18-oxo-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadeca-12,16-dien-14-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid is CC(=O)OC1=C2C(C)(C)[C@@H](O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)C=C[C@]2(C)[C@H]2CC[C@@]3(C)[C@H](c4ccoc4)C[C@H]4O[C@]43[C@]2(C)C1=O.
What is the InChIKey of (2S,3S,4S,5R,6R)-6-[[(1R,2R,4R,6S,7S,10R,11R,14S)-17-acetyloxy-6-(furan-3-yl)-1,7,11,15,15-pentamethyl-18-oxo-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadeca-12,16-dien-14-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?
The InChIKey is SRJWEYKLPFHLJV-MJSWHEGGSA-N. The full InChI is InChI=1S/C34H42O12/c1-15(35)43-25-26-30(2,3)19(44-29-23(38)21(36)22(37)24(45-29)28(40)41)8-10-31(26,4)18-7-11-32(5)17(16-9-12-42-14-16)13-20-34(32,46-20)33(18,6)27(25)39/h8-10,12,14,17-24,29,36-38H,7,11,13H2,1-6H3,(H,40,41)/t17-,18+,19-,20+,21-,22-,23+,24-,29+,31+,32-,33-,34+/m0/s1.
What are the key properties of (2S,3S,4S,5R,6R)-6-[[(1R,2R,4R,6S,7S,10R,11R,14S)-17-acetyloxy-6-(furan-3-yl)-1,7,11,15,15-pentamethyl-18-oxo-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadeca-12,16-dien-14-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?
(2S,3S,4S,5R,6R)-6-[[(1R,2R,4R,6S,7S,10R,11R,14S)-17-acetyloxy-6-(furan-3-yl)-1,7,11,15,15-pentamethyl-18-oxo-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadeca-12,16-dien-14-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid has a molecular weight of 642.70 g/mol, XLogP of 2.61, 5 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S,5R,6R)-6-[[(1R,2R,4R,6S,7S,10R,11R,14S)-17-acetyloxy-6-(furan-3-yl)-1,7,11,15,15-pentamethyl-18-oxo-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadeca-12,16-dien-14-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 163025080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).