(1S,2S,5R,7R,10S,11S,14S,16R,19S,20R,23S,25R)-5-ethyl-2,11,14,20,23-pentamethyl-4,13,22,28,29,30-hexaoxatetracyclo[23.2.1.17,10.116,19]triacontane-3,12,21-trione

C31H50O9 — CID 15975868

IUPAC(1S,2S,5R,7R,10S,11S,14S,16R,19S,20R,23S,25R)-5-ethyl-2,11,14,20,23-pentamethyl-4,13,22,28,29,30-hexaoxatetracyclo[23.2.1.17,10.116,19]triacontane-3,12,21-trione
SMILESCC[C@@H]1C[C@H]2CC[C@H](O2)[C@H](C)C(=O)O[C@@H](C)C[C@H]2CC[C@H](O2)[C@@H](C)C(=O)O[C@@H](C)C[C@H]2CC[C@H](O2)[C@H](C)C(=O)O1
InChIInChI=1S/C31H50O9/c1-7-22-16-25-10-13-27(39-25)20(5)30(33)36-17(2)14-23-8-11-26(37-23)19(4)29(32)35-18(3)15-24-9-12-28(38-24)21(6)31(34)40-22/h17-28H,7-16H2,1-6H3/t17-,18-,19+,20-,21-,22+,23+,24+,25+,26-,27-,28-/m0/s1
InChIKeyKAINWDADJCHLRS-HLUNVIDDSA-N
MW566.73 g/mol
LogP4.91
Rot. Bonds1

About (1S,2S,5R,7R,10S,11S,14S,16R,19S,20R,23S,25R)-5-ethyl-2,11,14,20,23-pentamethyl-4,13,22,28,29,30-hexaoxatetracyclo[23.2.1.17,10.116,19]triacontane-3,12,21-trione

(1S,2S,5R,7R,10S,11S,14S,16R,19S,20R,23S,25R)-5-ethyl-2,11,14,20,23-pentamethyl-4,13,22,28,29,30-hexaoxatetracyclo[23.2.1.17,10.116,19]triacontane-3,12,21-trione (PubChem CID 15975868) has the molecular formula C31H50O9 and a molecular weight of 566.73 g/mol. Its IUPAC name is (1S,2S,5R,7R,10S,11S,14S,16R,19S,20R,23S,25R)-5-ethyl-2,11,14,20,23-pentamethyl-4,13,22,28,29,30-hexaoxatetracyclo[23.2.1.17,10.116,19]triacontane-3,12,21-trione.

Molecular Properties

Compound Name(1S,2S,5R,7R,10S,11S,14S,16R,19S,20R,23S,25R)-5-ethyl-2,11,14,20,23-pentamethyl-4,13,22,28,29,30-hexaoxatetracyclo[23.2.1.17,10.116,19]triacontane-3,12,21-trione
PubChem CID15975868
Molecular FormulaC31H50O9
Molecular Weight566.73 g/mol
Exact Mass566.35
IUPAC Name(1S,2S,5R,7R,10S,11S,14S,16R,19S,20R,23S,25R)-5-ethyl-2,11,14,20,23-pentamethyl-4,13,22,28,29,30-hexaoxatetracyclo[23.2.1.17,10.116,19]triacontane-3,12,21-trione
SMILESCC[C@@H]1C[C@H]2CC[C@H](O2)[C@H](C)C(=O)O[C@@H](C)C[C@H]2CC[C@H](O2)[C@@H](C)C(=O)O[C@@H](C)C[C@H]2CC[C@H](O2)[C@H](C)C(=O)O1
InChIInChI=1S/C31H50O9/c1-7-22-16-25-10-13-27(39-25)20(5)30(33)36-17(2)14-23-8-11-26(37-23)19(4)29(32)35-18(3)15-24-9-12-28(38-24)21(6)31(34)40-22/h17-28H,7-16H2,1-6H3/t17-,18-,19+,20-,21-,22+,23+,24+,25+,26-,27-,28-/m0/s1
InChIKeyKAINWDADJCHLRS-HLUNVIDDSA-N
XLogP4.91
TPSA106.59 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds1
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.73
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze (1S,2S,5R,7R,10S,11S,14S,16R,19S,20R,23S,25R)-5-ethyl-2,11,14,20,23-pentamethyl-4,13,22,28,29,30-hexaoxatetracyclo[23.2.1.17,10.116,19]triacontane-3,12,21-trione with MolForge

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Related Compounds

5-ethyl-2,11,14,20,29-pentamethyl-23,32-di(propan-2-yl)-4,13,22,31,37,38,39,40-octaoxapentacyclo[32.2.1.17,10.116,19.125,28]tetracontane-3,12,21,30-tetrone
CID 163056206
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CID 124604967
(1S,2S,5R,7R,10S,11R,14S,16R,19S,20S,23R,25R)-2,5,11,14,20,23-hexamethyl-4,13,22,28,29,30-hexaoxatetracyclo[23.2.1.17,10.116,19]triacontane-3,12,21-trione
CID 135756030
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CID 59163278
(1S,2S,5S,8R,9R,12S,14S)-8-hydroxy-5-[(2R)-2-hydroxybutyl]-2,9,12-trimethyl-4,11,17-trioxabicyclo[12.2.1]heptadecane-3,10-dione
CID 22953358
(1R,2S,5S,6R,7S,10R,11R,14S,16S)-5-[(1R)-1-[(2R,5S)-5-[(2R)-2-(dimethylamino)hexyl]oxolan-2-yl]ethyl]-2,6,11-trimethyl-14-propyl-4,13,19,20-tetraoxatricyclo[14.2.1.17,10]icosane-3,12-dione
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CID 129383113
5-ethyl-2-oxooxolane-3-carbonitrile
CID 13130972
tert-butyl N-methyl-N-[(2R)-1-[(2S,5R)-5-[(1R)-1-[(1S,2S,3S,6S,7R,10S,12S,15R,16R)-2,6,15-trimethyl-5,14-dioxo-12-propyl-4,13,19,20-tetraoxatricyclo[14.2.1.17,10]icosan-3-yl]ethyl]oxolan-2-yl]pentan-2-yl]carbamate
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CID 59747310

Frequently Asked Questions

What is the IUPAC name of (1S,2S,5R,7R,10S,11S,14S,16R,19S,20R,23S,25R)-5-ethyl-2,11,14,20,23-pentamethyl-4,13,22,28,29,30-hexaoxatetracyclo[23.2.1.17,10.116,19]triacontane-3,12,21-trione?
The IUPAC name of (1S,2S,5R,7R,10S,11S,14S,16R,19S,20R,23S,25R)-5-ethyl-2,11,14,20,23-pentamethyl-4,13,22,28,29,30-hexaoxatetracyclo[23.2.1.17,10.116,19]triacontane-3,12,21-trione (CID 15975868) is (1S,2S,5R,7R,10S,11S,14S,16R,19S,20R,23S,25R)-5-ethyl-2,11,14,20,23-pentamethyl-4,13,22,28,29,30-hexaoxatetracyclo[23.2.1.17,10.116,19]triacontane-3,12,21-trione.
What is the SMILES notation for (1S,2S,5R,7R,10S,11S,14S,16R,19S,20R,23S,25R)-5-ethyl-2,11,14,20,23-pentamethyl-4,13,22,28,29,30-hexaoxatetracyclo[23.2.1.17,10.116,19]triacontane-3,12,21-trione?
The canonical SMILES for (1S,2S,5R,7R,10S,11S,14S,16R,19S,20R,23S,25R)-5-ethyl-2,11,14,20,23-pentamethyl-4,13,22,28,29,30-hexaoxatetracyclo[23.2.1.17,10.116,19]triacontane-3,12,21-trione is CC[C@@H]1C[C@H]2CC[C@H](O2)[C@H](C)C(=O)O[C@@H](C)C[C@H]2CC[C@H](O2)[C@@H](C)C(=O)O[C@@H](C)C[C@H]2CC[C@H](O2)[C@H](C)C(=O)O1.
What is the InChIKey of (1S,2S,5R,7R,10S,11S,14S,16R,19S,20R,23S,25R)-5-ethyl-2,11,14,20,23-pentamethyl-4,13,22,28,29,30-hexaoxatetracyclo[23.2.1.17,10.116,19]triacontane-3,12,21-trione?
The InChIKey is KAINWDADJCHLRS-HLUNVIDDSA-N. The full InChI is InChI=1S/C31H50O9/c1-7-22-16-25-10-13-27(39-25)20(5)30(33)36-17(2)14-23-8-11-26(37-23)19(4)29(32)35-18(3)15-24-9-12-28(38-24)21(6)31(34)40-22/h17-28H,7-16H2,1-6H3/t17-,18-,19+,20-,21-,22+,23+,24+,25+,26-,27-,28-/m0/s1.
What are the key properties of (1S,2S,5R,7R,10S,11S,14S,16R,19S,20R,23S,25R)-5-ethyl-2,11,14,20,23-pentamethyl-4,13,22,28,29,30-hexaoxatetracyclo[23.2.1.17,10.116,19]triacontane-3,12,21-trione?
(1S,2S,5R,7R,10S,11S,14S,16R,19S,20R,23S,25R)-5-ethyl-2,11,14,20,23-pentamethyl-4,13,22,28,29,30-hexaoxatetracyclo[23.2.1.17,10.116,19]triacontane-3,12,21-trione has a molecular weight of 566.73 g/mol, XLogP of 4.91, 1 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,5R,7R,10S,11S,14S,16R,19S,20R,23S,25R)-5-ethyl-2,11,14,20,23-pentamethyl-4,13,22,28,29,30-hexaoxatetracyclo[23.2.1.17,10.116,19]triacontane-3,12,21-trione is sourced from PubChem (CID 15975868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).