(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

C29H36O12 — CID 163010265

IUPAC(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
SMILESC[C@H]1C(=O)O[C@@H]2[C@H]1O[C@@]13O[C@]4(CC[C@@]5(C)C(=O)[C@@](C)(O)[C@]2(O)[C@@H]15)C[C@@]12OC(=O)C[C@@H]1O[C@](C)(CO)[C@H]2CC[C@@H]4C3=O
InChIInChI=1S/C29H36O12/c1-12-17-19(37-20(12)33)28(36)21-23(2,22(34)25(28,4)35)7-8-26-10-27-14(6-5-13(26)18(32)29(21,40-17)41-26)24(3,11-30)38-15(27)9-16(31)39-27/h12-15,17,19,21,30,35-36H,5-11H2,1-4H3/t12-,13-,14-,15+,17+,19-,21+,23-,24-,25-,26-,27+,28-,29+/m1/s1
InChIKeyPOMDJNGBLRPZKM-NWXLUSJPSA-N
MW576.60 g/mol
LogP-0.29
Rot. Bonds1

About (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

(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 (PubChem CID 163010265) has the molecular formula C29H36O12 and a molecular weight of 576.60 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID163010265
Molecular FormulaC29H36O12
Molecular Weight576.60 g/mol
Exact Mass576.22
IUPAC Name(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
SMILESC[C@H]1C(=O)O[C@@H]2[C@H]1O[C@@]13O[C@]4(CC[C@@]5(C)C(=O)[C@@](C)(O)[C@]2(O)[C@@H]15)C[C@@]12OC(=O)C[C@@H]1O[C@](C)(CO)[C@H]2CC[C@@H]4C3=O
InChIInChI=1S/C29H36O12/c1-12-17-19(37-20(12)33)28(36)21-23(2,22(34)25(28,4)35)7-8-26-10-27-14(6-5-13(26)18(32)29(21,40-17)41-26)24(3,11-30)38-15(27)9-16(31)39-27/h12-15,17,19,21,30,35-36H,5-11H2,1-4H3/t12-,13-,14-,15+,17+,19-,21+,23-,24-,25-,26-,27+,28-,29+/m1/s1
InChIKeyPOMDJNGBLRPZKM-NWXLUSJPSA-N
XLogP-0.29
TPSA175.12 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds1
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 (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 with MolForge

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Related Compounds

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,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
(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
(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,9R,10S,13R,15R,17S)-9-(hydroxymethyl)-15-methoxy-9,17-dimethyl-17-[(2R,3Z)-2-methyl-3-(4-methyl-5-oxofuran-2-ylidene)propanoyl]-4,8,20-trioxapentacyclo[13.4.1.01,13.03,7.03,10]icosane-5,14-dione
CID 71469641
(1S,3R,7R,9R,10S,13R,15R,17S)-9-(hydroxymethyl)-15-methoxy-9,17-dimethyl-17-[(2S,3Z)-2-methyl-3-(4-methyl-5-oxofuran-2-ylidene)propanoyl]-4,8,20-trioxapentacyclo[13.4.1.01,13.03,7.03,10]icosane-5,14-dione
CID 71469642
(1S,3R,7R,9R,10S,13R,15S,18R)-15-hydroxy-9-(hydroxymethyl)-9,18-dimethyl-18-[(2R,3Z)-2-methyl-3-(4-methyl-5-oxofuran-2-ylidene)propanoyl]-4,8,20-trioxapentacyclo[13.4.1.01,13.03,7.03,10]icosane-5,14-dione
CID 102347229
(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
(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,13R,14S,18R,19R)-1-hydroxy-9-(hydroxymethyl)-9,18-dimethyl-18-[(2S,3Z)-2-methyl-3-(4-methyl-5-oxofuran-2-ylidene)propanoyl]-4,8,15-trioxapentacyclo[11.7.0.03,7.03,10.014,19]icosane-5,16-dione
CID 46188198

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@H]1C(=O)O[C@@H]2[C@H]1O[C@@]13O[C@]4(CC[C@@]5(C)C(=O)[C@@](C)(O)[C@]2(O)[C@@H]15)C[C@@]12OC(=O)C[C@@H]1O[C@](C)(CO)[C@H]2CC[C@@H]4C3=O.
What is the InChIKey of (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?
The InChIKey is POMDJNGBLRPZKM-NWXLUSJPSA-N. The full InChI is InChI=1S/C29H36O12/c1-12-17-19(37-20(12)33)28(36)21-23(2,22(34)25(28,4)35)7-8-26-10-27-14(6-5-13(26)18(32)29(21,40-17)41-26)24(3,11-30)38-15(27)9-16(31)39-27/h12-15,17,19,21,30,35-36H,5-11H2,1-4H3/t12-,13-,14-,15+,17+,19-,21+,23-,24-,25-,26-,27+,28-,29+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 576.60 g/mol, XLogP of -0.29, 1 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 163010265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).