(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

C29H36O11 — CID 25187342

IUPAC(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
SMILESC[C@H]1C(=O)O[C@@H]2[C@H]1O[C@@]1(C)C(=O)[C@@]3(C)CC[C@]45C[C@]67OC(=O)C[C@H]6OC(C)(C)[C@@H]7C[C@H](O)[C@H]4C(=O)[C@@](O)(O5)[C@H]3[C@@H]21
InChIInChI=1S/C29H36O11/c1-11-18-19(36-22(11)33)17-20-25(4,23(34)26(17,5)39-18)6-7-27-10-28-13(24(2,3)37-14(28)9-15(31)38-28)8-12(30)16(27)21(32)29(20,35)40-27/h11-14,16-20,30,35H,6-10H2,1-5H3/t11-,12+,13+,14-,16+,17-,18+,19+,20+,25+,26-,27+,28-,29+/m1/s1
InChIKeyIYLSYCLQHKKCKA-GVNAWUINSA-N
MW560.60 g/mol
LogP0.60
Rot. Bonds

About (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

(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 (PubChem CID 25187342) has the molecular formula C29H36O11 and a molecular weight of 560.60 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID25187342
Molecular FormulaC29H36O11
Molecular Weight560.60 g/mol
Exact Mass560.23
IUPAC Name(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
SMILESC[C@H]1C(=O)O[C@@H]2[C@H]1O[C@@]1(C)C(=O)[C@@]3(C)CC[C@]45C[C@]67OC(=O)C[C@H]6OC(C)(C)[C@@H]7C[C@H](O)[C@H]4C(=O)[C@@](O)(O5)[C@H]3[C@@H]21
InChIInChI=1S/C29H36O11/c1-11-18-19(36-22(11)33)17-20-25(4,23(34)26(17,5)39-18)6-7-27-10-28-13(24(2,3)37-14(28)9-15(31)38-28)8-12(30)16(27)21(32)29(20,35)40-27/h11-14,16-20,30,35H,6-10H2,1-5H3/t11-,12+,13+,14-,16+,17-,18+,19+,20+,25+,26-,27+,28-,29+/m1/s1
InChIKeyIYLSYCLQHKKCKA-GVNAWUINSA-N
XLogP0.60
TPSA154.89 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.60
LogP ≤ 50.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze (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 with MolForge

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Related Compounds

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CID 73068287
(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,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
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
(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
(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
(1R,3S,7S,9S,10R,13S,15R,17S,18R,21R,22S,23S,25R,29S)-22,23-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-5,14,19,24-tetrone
CID 163010265
1,12-dihydroxy-9,9,18-trimethyl-19-(4-methyl-5-oxo-2H-furan-2-yl)-4,8,20-trioxahexacyclo[11.10.0.03,7.03,10.014,21.017,21]tricos-14-ene-5,22-dione
CID 163136114
[(1S,3R,7R,10S,12R,13R,14S,15S,17R,18R,19R,21S)-1,15-dihydroxy-9,9,14,18-tetramethyl-19-(4-methyl-5-oxooxolan-2-yl)-5-oxo-4,8,20-trioxahexacyclo[11.10.0.03,7.03,10.014,21.017,21]tricosan-12-yl] acetate
CID 102395582
[(1S,3R,7R,10S,12R,13R,14S,15S,17R,18R,19R,21S)-1,15-dihydroxy-9,9,14,18-tetramethyl-19-[(2S)-4-methyl-5-oxo-2H-furan-2-yl]-5-oxo-4,8,20-trioxahexacyclo[11.10.0.03,7.03,10.014,21.017,21]tricosan-12-yl] acetate
CID 102325009
(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
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@H]1C(=O)O[C@@H]2[C@H]1O[C@@]1(C)C(=O)[C@@]3(C)CC[C@]45C[C@]67OC(=O)C[C@H]6OC(C)(C)[C@@H]7C[C@H](O)[C@H]4C(=O)[C@@](O)(O5)[C@H]3[C@@H]21.
What is the InChIKey of (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?
The InChIKey is IYLSYCLQHKKCKA-GVNAWUINSA-N. The full InChI is InChI=1S/C29H36O11/c1-11-18-19(36-22(11)33)17-20-25(4,23(34)26(17,5)39-18)6-7-27-10-28-13(24(2,3)37-14(28)9-15(31)38-28)8-12(30)16(27)21(32)29(20,35)40-27/h11-14,16-20,30,35H,6-10H2,1-5H3/t11-,12+,13+,14-,16+,17-,18+,19+,20+,25+,26-,27+,28-,29+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 560.60 g/mol, XLogP of 0.60, 0 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 25187342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).