5-[[11-acetyloxy-6-hydroxy-15-(2-hydroxypropan-2-yl)-5,12-dimethyl-4-oxatricyclo[10.3.0.03,5]pentadec-9-en-9-yl]methoxy]-3-hydroxy-3-methyl-5-oxopentanoic acid

C28H44O10 — CID 163013061

IUPAC5-[[11-acetyloxy-6-hydroxy-15-(2-hydroxypropan-2-yl)-5,12-dimethyl-4-oxatricyclo[10.3.0.03,5]pentadec-9-en-9-yl]methoxy]-3-hydroxy-3-methyl-5-oxopentanoic acid
SMILESCC(=O)OC1C=C(COC(=O)CC(C)(O)CC(=O)O)CCC(O)C2(C)OC2CC2C(C(C)(C)O)CCC12C
InChIInChI=1S/C28H44O10/c1-16(29)37-21-11-17(15-36-24(33)14-26(4,35)13-23(31)32)7-8-20(30)28(6)22(38-28)12-19-18(25(2,3)34)9-10-27(19,21)5/h11,18-22,30,34-35H,7-10,12-15H2,1-6H3,(H,31,32)
InChIKeyYTCUGHMXPWVBIQ-UHFFFAOYSA-N
MW540.65 g/mol
LogP2.51
Rot. Bonds8

About 5-[[11-acetyloxy-6-hydroxy-15-(2-hydroxypropan-2-yl)-5,12-dimethyl-4-oxatricyclo[10.3.0.03,5]pentadec-9-en-9-yl]methoxy]-3-hydroxy-3-methyl-5-oxopentanoic acid

5-[[11-acetyloxy-6-hydroxy-15-(2-hydroxypropan-2-yl)-5,12-dimethyl-4-oxatricyclo[10.3.0.03,5]pentadec-9-en-9-yl]methoxy]-3-hydroxy-3-methyl-5-oxopentanoic acid (PubChem CID 163013061) has the molecular formula C28H44O10 and a molecular weight of 540.65 g/mol. Its IUPAC name is 5-[[11-acetyloxy-6-hydroxy-15-(2-hydroxypropan-2-yl)-5,12-dimethyl-4-oxatricyclo[10.3.0.03,5]pentadec-9-en-9-yl]methoxy]-3-hydroxy-3-methyl-5-oxopentanoic acid.

Molecular Properties

Compound Name5-[[11-acetyloxy-6-hydroxy-15-(2-hydroxypropan-2-yl)-5,12-dimethyl-4-oxatricyclo[10.3.0.03,5]pentadec-9-en-9-yl]methoxy]-3-hydroxy-3-methyl-5-oxopentanoic acid
PubChem CID163013061
Molecular FormulaC28H44O10
Molecular Weight540.65 g/mol
Exact Mass540.29
IUPAC Name5-[[11-acetyloxy-6-hydroxy-15-(2-hydroxypropan-2-yl)-5,12-dimethyl-4-oxatricyclo[10.3.0.03,5]pentadec-9-en-9-yl]methoxy]-3-hydroxy-3-methyl-5-oxopentanoic acid
SMILESCC(=O)OC1C=C(COC(=O)CC(C)(O)CC(=O)O)CCC(O)C2(C)OC2CC2C(C(C)(C)O)CCC12C
InChIInChI=1S/C28H44O10/c1-16(29)37-21-11-17(15-36-24(33)14-26(4,35)13-23(31)32)7-8-20(30)28(6)22(38-28)12-19-18(25(2,3)34)9-10-27(19,21)5/h11,18-22,30,34-35H,7-10,12-15H2,1-6H3,(H,31,32)
InChIKeyYTCUGHMXPWVBIQ-UHFFFAOYSA-N
XLogP2.51
TPSA163.12 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.65
LogP ≤ 52.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 5-[[11-acetyloxy-6-hydroxy-15-(2-hydroxypropan-2-yl)-5,12-dimethyl-4-oxatricyclo[10.3.0.03,5]pentadec-9-en-9-yl]methoxy]-3-hydroxy-3-methyl-5-oxopentanoic acid with MolForge

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Related Compounds

5-[[15-(2-acetyloxypropan-2-yl)-6,11-dihydroxy-5,12-dimethyl-4-oxatricyclo[10.3.0.03,5]pentadec-9-en-9-yl]methoxy]-3-hydroxy-3-methyl-5-oxopentanoic acid
CID 162971263
5-[[4-acetyloxy-9,11-dihydroxy-1-(2-hydroxypropan-2-yl)-3a-methyl-10-methylidene-1,2,3,4,7,8,9,11,12,12a-decahydrocyclopenta[11]annulen-6-yl]methoxy]-3-hydroxy-3-methyl-5-oxopentanoic acid
CID 162869065
5-[[4-acetyloxy-1-(2-acetyloxypropan-2-yl)-9-hydroxy-3a-methyl-10-methylidene-1,2,3,4,7,8,9,11,12,12a-decahydrocyclopenta[11]annulen-6-yl]methoxy]-3-hydroxy-3-methyl-5-oxopentanoic acid
CID 162969003
(8-acetyloxy-3-hydroxy-4,9,13-trimethyl-16-methylidene-5-oxatetracyclo[8.5.2.04,6.013,17]heptadecan-14-yl) propanoate
CID 163094390
[5-hydroxy-3-(2-hydroxypropan-2-yl)-5a,5b,8,8,11a,13b-hexamethyl-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysen-9-yl] acetate
CID 76537841
5-[[3-acetyloxy-17-(7,7-dimethyl-6,8-dioxabicyclo[3.2.1]octan-4-yl)-12-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-2-yl]oxy]-3-hydroxy-3-methyl-5-oxopentanoic acid
CID 162969587
5-[[(10S,13R,14S)-3-acetyloxy-12-hydroxy-17-[2-hydroxy-6-(2-hydroxypropan-2-yl)oxan-3-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-2-yl]oxy]-3-hydroxy-3-methyl-5-oxopentanoic acid
CID 22210215
(1R,3R,5S,6R,10S)-6-hydroxy-5,12,12-trimethyl-4-oxatricyclo[8.2.0.03,5]dodecan-9-one
CID 23650099
(1R,3R,5S,6S,10S)-6-hydroxy-5,12,12-trimethyl-4-oxatricyclo[8.2.0.03,5]dodecan-9-one
CID 102588799
[3-hydroxy-17-(2-hydroxy-6-methylhept-5-en-2-yl)-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-12-yl] acetate
CID 14448051
(3R)-5-[[(1S,3S,4R,4aR,8S,8aS)-4-[(2R,3R,4S,5S,6R)-6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-8-hydroxy-5,8a-dimethyl-3-propan-2-yl-2,3,4,4a,7,8-hexahydro-1H-naphthalen-1-yl]oxy]-3-hydroxy-3-methyl-5-oxopentanoic acid
CID 155522951
(3S,3aS,5S,5aR,5bR,7aR,8S,11aR,11bS,13aS,13bS)-5-acetyloxy-3-(2-hydroxypropan-2-yl)-5a,5b,8,11a,13b-pentamethyl-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysene-8-carboxylic acid
CID 162959257

Frequently Asked Questions

What is the IUPAC name of 5-[[11-acetyloxy-6-hydroxy-15-(2-hydroxypropan-2-yl)-5,12-dimethyl-4-oxatricyclo[10.3.0.03,5]pentadec-9-en-9-yl]methoxy]-3-hydroxy-3-methyl-5-oxopentanoic acid?
The IUPAC name of 5-[[11-acetyloxy-6-hydroxy-15-(2-hydroxypropan-2-yl)-5,12-dimethyl-4-oxatricyclo[10.3.0.03,5]pentadec-9-en-9-yl]methoxy]-3-hydroxy-3-methyl-5-oxopentanoic acid (CID 163013061) is 5-[[11-acetyloxy-6-hydroxy-15-(2-hydroxypropan-2-yl)-5,12-dimethyl-4-oxatricyclo[10.3.0.03,5]pentadec-9-en-9-yl]methoxy]-3-hydroxy-3-methyl-5-oxopentanoic acid.
What is the SMILES notation for 5-[[11-acetyloxy-6-hydroxy-15-(2-hydroxypropan-2-yl)-5,12-dimethyl-4-oxatricyclo[10.3.0.03,5]pentadec-9-en-9-yl]methoxy]-3-hydroxy-3-methyl-5-oxopentanoic acid?
The canonical SMILES for 5-[[11-acetyloxy-6-hydroxy-15-(2-hydroxypropan-2-yl)-5,12-dimethyl-4-oxatricyclo[10.3.0.03,5]pentadec-9-en-9-yl]methoxy]-3-hydroxy-3-methyl-5-oxopentanoic acid is CC(=O)OC1C=C(COC(=O)CC(C)(O)CC(=O)O)CCC(O)C2(C)OC2CC2C(C(C)(C)O)CCC12C.
What is the InChIKey of 5-[[11-acetyloxy-6-hydroxy-15-(2-hydroxypropan-2-yl)-5,12-dimethyl-4-oxatricyclo[10.3.0.03,5]pentadec-9-en-9-yl]methoxy]-3-hydroxy-3-methyl-5-oxopentanoic acid?
The InChIKey is YTCUGHMXPWVBIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H44O10/c1-16(29)37-21-11-17(15-36-24(33)14-26(4,35)13-23(31)32)7-8-20(30)28(6)22(38-28)12-19-18(25(2,3)34)9-10-27(19,21)5/h11,18-22,30,34-35H,7-10,12-15H2,1-6H3,(H,31,32).
What are the key properties of 5-[[11-acetyloxy-6-hydroxy-15-(2-hydroxypropan-2-yl)-5,12-dimethyl-4-oxatricyclo[10.3.0.03,5]pentadec-9-en-9-yl]methoxy]-3-hydroxy-3-methyl-5-oxopentanoic acid?
5-[[11-acetyloxy-6-hydroxy-15-(2-hydroxypropan-2-yl)-5,12-dimethyl-4-oxatricyclo[10.3.0.03,5]pentadec-9-en-9-yl]methoxy]-3-hydroxy-3-methyl-5-oxopentanoic acid has a molecular weight of 540.65 g/mol, XLogP of 2.51, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[11-acetyloxy-6-hydroxy-15-(2-hydroxypropan-2-yl)-5,12-dimethyl-4-oxatricyclo[10.3.0.03,5]pentadec-9-en-9-yl]methoxy]-3-hydroxy-3-methyl-5-oxopentanoic acid is sourced from PubChem (CID 163013061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).