2-(22-acetyloxy-4-hydroxy-4,9,11,19,19-pentamethyl-5,10,24-trioxo-2,6,18,25-tetraoxaheptacyclo[12.10.1.11,8.03,7.014,23.016,20.011,26]hexacos-16(20)-en-17-yl)acetic acid

C31H38O12 — CID 74070576

IUPAC2-(22-acetyloxy-4-hydroxy-4,9,11,19,19-pentamethyl-5,10,24-trioxo-2,6,18,25-tetraoxaheptacyclo[12.10.1.11,8.03,7.014,23.016,20.011,26]hexacos-16(20)-en-17-yl)acetic acid
SMILESCC(=O)OC1CC2=C(CC34CCC5(C)C(=O)C(C)C6C7OC(=O)C(C)(O)C7OC(O3)(C(=O)C14)C65)C(CC(=O)O)OC2(C)C
InChIInChI=1S/C31H38O12/c1-12-19-21-25(29(6,38)26(37)40-21)42-31-22(19)28(5,23(12)35)7-8-30(43-31)11-14-15(27(3,4)41-16(14)10-18(33)34)9-17(39-13(2)32)20(30)24(31)36/h12,16-17,19-22,25,38H,7-11H2,1-6H3,(H,33,34)
InChIKeyGQSDVFBROOVBAH-UHFFFAOYSA-N
MW602.63 g/mol
LogP1.64
Rot. Bonds3

About 2-(22-acetyloxy-4-hydroxy-4,9,11,19,19-pentamethyl-5,10,24-trioxo-2,6,18,25-tetraoxaheptacyclo[12.10.1.11,8.03,7.014,23.016,20.011,26]hexacos-16(20)-en-17-yl)acetic acid

2-(22-acetyloxy-4-hydroxy-4,9,11,19,19-pentamethyl-5,10,24-trioxo-2,6,18,25-tetraoxaheptacyclo[12.10.1.11,8.03,7.014,23.016,20.011,26]hexacos-16(20)-en-17-yl)acetic acid (PubChem CID 74070576) has the molecular formula C31H38O12 and a molecular weight of 602.63 g/mol. Its IUPAC name is 2-(22-acetyloxy-4-hydroxy-4,9,11,19,19-pentamethyl-5,10,24-trioxo-2,6,18,25-tetraoxaheptacyclo[12.10.1.11,8.03,7.014,23.016,20.011,26]hexacos-16(20)-en-17-yl)acetic acid.

Molecular Properties

Compound Name2-(22-acetyloxy-4-hydroxy-4,9,11,19,19-pentamethyl-5,10,24-trioxo-2,6,18,25-tetraoxaheptacyclo[12.10.1.11,8.03,7.014,23.016,20.011,26]hexacos-16(20)-en-17-yl)acetic acid
PubChem CID74070576
Molecular FormulaC31H38O12
Molecular Weight602.63 g/mol
Exact Mass602.24
IUPAC Name2-(22-acetyloxy-4-hydroxy-4,9,11,19,19-pentamethyl-5,10,24-trioxo-2,6,18,25-tetraoxaheptacyclo[12.10.1.11,8.03,7.014,23.016,20.011,26]hexacos-16(20)-en-17-yl)acetic acid
SMILESCC(=O)OC1CC2=C(CC34CCC5(C)C(=O)C(C)C6C7OC(=O)C(C)(O)C7OC(O3)(C(=O)C14)C65)C(CC(=O)O)OC2(C)C
InChIInChI=1S/C31H38O12/c1-12-19-21-25(29(6,38)26(37)40-21)42-31-22(19)28(5,23(12)35)7-8-30(43-31)11-14-15(27(3,4)41-16(14)10-18(33)34)9-17(39-13(2)32)20(30)24(31)36/h12,16-17,19-22,25,38H,7-11H2,1-6H3,(H,33,34)
InChIKeyGQSDVFBROOVBAH-UHFFFAOYSA-N
XLogP1.64
TPSA171.96 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds3
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.63
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 2-(22-acetyloxy-4-hydroxy-4,9,11,19,19-pentamethyl-5,10,24-trioxo-2,6,18,25-tetraoxaheptacyclo[12.10.1.11,8.03,7.014,23.016,20.011,26]hexacos-16(20)-en-17-yl)acetic acid with MolForge

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Related Compounds

ethyl 2-[(1S,3S,4R,7R,8S,9R,11S,14S,17R,22S,23R,26S)-4,9,22-trihydroxy-4,9,11,19,19-pentamethyl-5,10,24-trioxo-2,6,18,25-tetraoxaheptacyclo[12.10.1.11,8.03,7.014,23.016,20.011,26]hexacos-16(20)-en-17-yl]acetate
CID 23624675
(1S,3R,7R,10S,12R,13R,15S,17S,18R,21R,22S,23S,25S,29S)-12,18-dihydroxy-9,9,18,23,25-pentamethyl-4,8,16,20,28-pentaoxaoctacyclo[13.12.1.115,22.01,13.03,7.03,10.017,21.025,29]nonacosane-5,14,19,24-tetrone
CID 25147099
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CID 171337468
[(9R)-9-hydroxy-3,6,9-trimethyl-2-oxo-3,3a,4,5,9a,9b-hexahydroazuleno[4,5-b]furan-4-yl] acetate
CID 171036244
(3aR,4S,7S,7aR)-7-hydroxy-2,2,4,7-tetramethyl-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-one
CID 139081909
(2-hydroxy-2,6,11-trimethyl-7-oxo-8,12,15-trioxapentacyclo[8.5.0.01,14.05,9.011,13]pentadecan-4-yl) acetate
CID 3438129
(9,10,14-trihydroxy-5,9,14-trimethyl-4-oxo-3,12-dioxatetracyclo[8.4.0.02,6.011,13]tetradecan-7-yl) acetate
CID 14396711
(9-hydroxy-3,5a,9-trimethyl-2,6-dioxo-3,3a,4,5,9a,9b-hexahydrobenzo[g][1]benzofuran-4-yl) acetate
CID 163036288
12,15-dihydroxy-9,9,18,20-tetramethyl-17-(4-methyl-5-oxo-2H-furan-2-yl)-4,8,23-trioxahexacyclo[13.7.1.01,13.03,7.03,10.016,20]tricosane-5,14,19-trione
CID 73068287
2-[(2S)-4,4-dimethyl-3-methylidene-5-oxooxolan-2-yl]acetic acid
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[(3aS,5R,6R,6aR)-6-acetyloxy-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] acetate
CID 10890066
[(3aR,5R,6S,6aS)-6-acetyloxy-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] acetate
CID 10354358

Frequently Asked Questions

What is the IUPAC name of 2-(22-acetyloxy-4-hydroxy-4,9,11,19,19-pentamethyl-5,10,24-trioxo-2,6,18,25-tetraoxaheptacyclo[12.10.1.11,8.03,7.014,23.016,20.011,26]hexacos-16(20)-en-17-yl)acetic acid?
The IUPAC name of 2-(22-acetyloxy-4-hydroxy-4,9,11,19,19-pentamethyl-5,10,24-trioxo-2,6,18,25-tetraoxaheptacyclo[12.10.1.11,8.03,7.014,23.016,20.011,26]hexacos-16(20)-en-17-yl)acetic acid (CID 74070576) is 2-(22-acetyloxy-4-hydroxy-4,9,11,19,19-pentamethyl-5,10,24-trioxo-2,6,18,25-tetraoxaheptacyclo[12.10.1.11,8.03,7.014,23.016,20.011,26]hexacos-16(20)-en-17-yl)acetic acid.
What is the SMILES notation for 2-(22-acetyloxy-4-hydroxy-4,9,11,19,19-pentamethyl-5,10,24-trioxo-2,6,18,25-tetraoxaheptacyclo[12.10.1.11,8.03,7.014,23.016,20.011,26]hexacos-16(20)-en-17-yl)acetic acid?
The canonical SMILES for 2-(22-acetyloxy-4-hydroxy-4,9,11,19,19-pentamethyl-5,10,24-trioxo-2,6,18,25-tetraoxaheptacyclo[12.10.1.11,8.03,7.014,23.016,20.011,26]hexacos-16(20)-en-17-yl)acetic acid is CC(=O)OC1CC2=C(CC34CCC5(C)C(=O)C(C)C6C7OC(=O)C(C)(O)C7OC(O3)(C(=O)C14)C65)C(CC(=O)O)OC2(C)C.
What is the InChIKey of 2-(22-acetyloxy-4-hydroxy-4,9,11,19,19-pentamethyl-5,10,24-trioxo-2,6,18,25-tetraoxaheptacyclo[12.10.1.11,8.03,7.014,23.016,20.011,26]hexacos-16(20)-en-17-yl)acetic acid?
The InChIKey is GQSDVFBROOVBAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38O12/c1-12-19-21-25(29(6,38)26(37)40-21)42-31-22(19)28(5,23(12)35)7-8-30(43-31)11-14-15(27(3,4)41-16(14)10-18(33)34)9-17(39-13(2)32)20(30)24(31)36/h12,16-17,19-22,25,38H,7-11H2,1-6H3,(H,33,34).
What are the key properties of 2-(22-acetyloxy-4-hydroxy-4,9,11,19,19-pentamethyl-5,10,24-trioxo-2,6,18,25-tetraoxaheptacyclo[12.10.1.11,8.03,7.014,23.016,20.011,26]hexacos-16(20)-en-17-yl)acetic acid?
2-(22-acetyloxy-4-hydroxy-4,9,11,19,19-pentamethyl-5,10,24-trioxo-2,6,18,25-tetraoxaheptacyclo[12.10.1.11,8.03,7.014,23.016,20.011,26]hexacos-16(20)-en-17-yl)acetic acid has a molecular weight of 602.63 g/mol, XLogP of 1.64, 3 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(22-acetyloxy-4-hydroxy-4,9,11,19,19-pentamethyl-5,10,24-trioxo-2,6,18,25-tetraoxaheptacyclo[12.10.1.11,8.03,7.014,23.016,20.011,26]hexacos-16(20)-en-17-yl)acetic acid is sourced from PubChem (CID 74070576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).