11,22,23-trihydroxy-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

C29H36O12 — CID 75166540

IUPAC11,22,23-trihydroxy-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
SMILESCC1C(=O)OC2C1OC13OC4(CCC5(C)C(=O)C(C)(O)C2(O)C51)CC12OC(=O)CC1OC(C)(C)C2C(O)CC4C3=O
InChIInChI=1S/C29H36O12/c1-11-16-19(37-20(11)33)28(36)21-24(4,22(34)25(28,5)35)6-7-26-10-27-14(9-15(31)39-27)38-23(2,3)17(27)13(30)8-12(26)18(32)29(21,40-16)41-26/h11-14,16-17,19,21,30,35-36H,6-10H2,1-5H3
InChIKeyLWXUKQORMRLSCU-UHFFFAOYSA-N
MW576.60 g/mol
LogP-0.29
Rot. Bonds

About 11,22,23-trihydroxy-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

11,22,23-trihydroxy-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 (PubChem CID 75166540) has the molecular formula C29H36O12 and a molecular weight of 576.60 g/mol. Its IUPAC name is 11,22,23-trihydroxy-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.

Molecular Properties

Compound Name11,22,23-trihydroxy-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
PubChem CID75166540
Molecular FormulaC29H36O12
Molecular Weight576.60 g/mol
Exact Mass576.22
IUPAC Name11,22,23-trihydroxy-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
SMILESCC1C(=O)OC2C1OC13OC4(CCC5(C)C(=O)C(C)(O)C2(O)C51)CC12OC(=O)CC1OC(C)(C)C2C(O)CC4C3=O
InChIInChI=1S/C29H36O12/c1-11-16-19(37-20(11)33)28(36)21-24(4,22(34)25(28,5)35)6-7-26-10-27-14(9-15(31)39-27)38-23(2,3)17(27)13(30)8-12(26)18(32)29(21,40-16)41-26/h11-14,16-17,19,21,30,35-36H,6-10H2,1-5H3
InChIKeyLWXUKQORMRLSCU-UHFFFAOYSA-N
XLogP-0.29
TPSA175.12 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.60
LogP ≤ 5-0.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Analyze 11,22,23-trihydroxy-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 with MolForge

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Related Compounds

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CID 163010265
(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
(1S,3R,7R,10S,12S,13R,15S,16S,17S,18S,21R,22S,24R,26S)-12,15-dihydroxy-9,9,21,24,26-pentamethyl-4,8,19,23,29-pentaoxaoctacyclo[13.13.1.01,13.03,7.03,10.016,26.017,24.018,22]nonacosane-5,14,20,25-tetrone
CID 25187342
(1S,3R,7R,10S,12R,13R,15S,16R,17R,18R,20S)-12,15,17,18-tetrahydroxy-9,9,18,20-tetramethyl-17-[(2S)-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 46918831
(1R,3R,7R,9R,10S,13R,14R,15S,17R,18S,21S,22R,23R,25R,29S)-14,22,23-trihydroxy-9-(hydroxymethyl)-9,18,23,25-tetramethyl-4,8,16,20,28-pentaoxaoctacyclo[13.12.1.115,22.01,13.03,7.03,10.017,21.025,29]nonacosane-5,19,24,26-tetrone
CID 102042834
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
(1R,3R,7R,9R,10S,13R,14R,15S,17R,18S,21R,22R,23R,25R,29S)-14,23-dihydroxy-9-(hydroxymethyl)-9,18,23,25-tetramethyl-4,8,16,20,28-pentaoxaoctacyclo[13.12.1.115,22.01,13.03,7.03,10.017,21.025,29]nonacosane-5,19,24,26-tetrone
CID 162939060
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,3'S,7R,9R,10R,13S,15R,17S,18S,19S,21S,25S)-9,13-dihydroxy-3',9,19,21-tetramethylspiro[4,8,16,24-tetraoxaheptacyclo[13.8.1.115,18.01,13.03,7.03,10.021,25]pentacosane-17,5'-oxolane]-2',5,14,20-tetrone
CID 46238846
(1S,3R,7R,9R,10S,13S,14S,16R,17R,19R,20S,21R,24S,25R,27S,30S)-14,19-dihydroxy-9-(hydroxymethyl)-9,17,19,24-tetramethyl-4,8,15,22,26,28-hexaoxanonacyclo[14.12.1.117,20.01,13.03,7.03,10.014,27.021,25.027,30]triacontane-5,18,23-trione
CID 162928862
(1S,3S,5S,7S,10R,14R,16S,19S,21S,22S,23R,26R,27S,30S)-10,26-dihydroxy-8,8,19,21,26-pentamethyl-4,9,13,24,28,29-hexaoxanonacyclo[14.12.1.11,19.03,5.03,16.07,14.010,14.023,27.022,30]triacontane-2,12,20,25-tetrone
CID 171337468
7,11,13-trihydroxy-5,13-dimethyl-9-methylidene-3,14-dioxatricyclo[9.2.1.02,6]tetradecan-4-one
CID 72666596

Frequently Asked Questions

What is the IUPAC name of 11,22,23-trihydroxy-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?
The IUPAC name of 11,22,23-trihydroxy-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 75166540) is 11,22,23-trihydroxy-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.
What is the SMILES notation for 11,22,23-trihydroxy-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?
The canonical SMILES for 11,22,23-trihydroxy-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 is CC1C(=O)OC2C1OC13OC4(CCC5(C)C(=O)C(C)(O)C2(O)C51)CC12OC(=O)CC1OC(C)(C)C2C(O)CC4C3=O.
What is the InChIKey of 11,22,23-trihydroxy-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?
The InChIKey is LWXUKQORMRLSCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36O12/c1-11-16-19(37-20(11)33)28(36)21-24(4,22(34)25(28,5)35)6-7-26-10-27-14(9-15(31)39-27)38-23(2,3)17(27)13(30)8-12(26)18(32)29(21,40-16)41-26/h11-14,16-17,19,21,30,35-36H,6-10H2,1-5H3.
What are the key properties of 11,22,23-trihydroxy-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?
11,22,23-trihydroxy-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 has a molecular weight of 576.60 g/mol, XLogP of -0.29, 0 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 11,22,23-trihydroxy-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 is sourced from PubChem (CID 75166540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).