(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

C29H36O12 — CID 162928862

IUPAC(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
SMILESC[C@@H]1C(=O)O[C@H]2[C@@H]1O[C@@]13O[C@]45C[C@@H](O[C@@]1(O)[C@H]4CC[C@@H]1[C@@]4(C5)OC(=O)C[C@H]4O[C@@]1(C)CO)[C@]1(C)C(=O)[C@](C)(O)[C@H]2[C@@H]13
InChIInChI=1S/C29H36O12/c1-11-18-19(36-21(11)32)17-20-24(3,22(33)25(17,4)34)15-8-26-9-27-12(23(2,10-30)37-14(27)7-16(31)39-27)5-6-13(26)28(35,38-15)29(20,40-18)41-26/h11-15,17-20,30,34-35H,5-10H2,1-4H3/t11-,12-,13-,14+,15+,17+,18+,19+,20-,23-,24-,25+,26-,27+,28-,29-/m0/s1
InChIKeyNJTZWXJTMLGIFW-QISOINHRSA-N
MW576.60 g/mol
LogP-0.27
Rot. Bonds1

About (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

(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 (PubChem CID 162928862) has the molecular formula C29H36O12 and a molecular weight of 576.60 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID162928862
Molecular FormulaC29H36O12
Molecular Weight576.60 g/mol
Exact Mass576.22
IUPAC Name(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
SMILESC[C@@H]1C(=O)O[C@H]2[C@@H]1O[C@@]13O[C@]45C[C@@H](O[C@@]1(O)[C@H]4CC[C@@H]1[C@@]4(C5)OC(=O)C[C@H]4O[C@@]1(C)CO)[C@]1(C)C(=O)[C@](C)(O)[C@H]2[C@@H]13
InChIInChI=1S/C29H36O12/c1-11-18-19(36-21(11)32)17-20-24(3,22(33)25(17,4)34)15-8-26-9-27-12(23(2,10-30)37-14(27)7-16(31)39-27)5-6-13(26)28(35,38-15)29(20,40-18)41-26/h11-15,17-20,30,34-35H,5-10H2,1-4H3/t11-,12-,13-,14+,15+,17+,18+,19+,20-,23-,24-,25+,26-,27+,28-,29-/m0/s1
InChIKeyNJTZWXJTMLGIFW-QISOINHRSA-N
XLogP-0.27
TPSA167.28 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds1
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.60
LogP ≤ 5-0.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Analyze (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 with MolForge

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Related Compounds

(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
(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
(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
(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,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
(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,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
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
(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,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
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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@@H]1C(=O)O[C@H]2[C@@H]1O[C@@]13O[C@]45C[C@@H](O[C@@]1(O)[C@H]4CC[C@@H]1[C@@]4(C5)OC(=O)C[C@H]4O[C@@]1(C)CO)[C@]1(C)C(=O)[C@](C)(O)[C@H]2[C@@H]13.
What is the InChIKey of (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?
The InChIKey is NJTZWXJTMLGIFW-QISOINHRSA-N. The full InChI is InChI=1S/C29H36O12/c1-11-18-19(36-21(11)32)17-20-24(3,22(33)25(17,4)34)15-8-26-9-27-12(23(2,10-30)37-14(27)7-16(31)39-27)5-6-13(26)28(35,38-15)29(20,40-18)41-26/h11-15,17-20,30,34-35H,5-10H2,1-4H3/t11-,12-,13-,14+,15+,17+,18+,19+,20-,23-,24-,25+,26-,27+,28-,29-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 576.60 g/mol, XLogP of -0.27, 1 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 162928862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).