(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

C30H48O9 — CID 135756030

IUPAC(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
SMILESC[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/C30H48O9/c1-16-13-22-7-10-26(37-22)20(5)29(32)35-18(3)15-24-9-12-27(39-24)21(6)30(33)36-17(2)14-23-8-11-25(38-23)19(4)28(31)34-16/h16-27H,7-15H2,1-6H3/t16-,17-,18+,19+,20-,21+,22-,23-,24-,25+,26+,27+/m1/s1
InChIKeyWYYHFYCQPHDAJE-CUVMBLRFSA-N
MW552.71 g/mol
LogP4.52
Rot. Bonds

About (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

(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 (PubChem CID 135756030) has the molecular formula C30H48O9 and a molecular weight of 552.71 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID135756030
Molecular FormulaC30H48O9
Molecular Weight552.71 g/mol
Exact Mass552.33
IUPAC Name(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
SMILESC[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/C30H48O9/c1-16-13-22-7-10-26(37-22)20(5)29(32)35-18(3)15-24-9-12-27(39-24)21(6)30(33)36-17(2)14-23-8-11-25(38-23)19(4)28(31)34-16/h16-27H,7-15H2,1-6H3/t16-,17-,18+,19+,20-,21+,22-,23-,24-,25+,26+,27+/m1/s1
InChIKeyWYYHFYCQPHDAJE-CUVMBLRFSA-N
XLogP4.52
TPSA106.59 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.71
LogP ≤ 54.52
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,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 with MolForge

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Related Compounds

(1R,2S,5R,7R,10R,11S,14R,16R,19R,20R,23R,25R,28R,29S,32R,34R)-2,5,11,14,20,23,29,32-octamethyl-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 124604967
(1S,5S,7R,10S,14R,16R,19S,20S,23R,25R,28S,29R,34R)-5-hydroxy-2,11,14,20,23,29,32-heptamethyl-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 59163278
(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
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
(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
(2S)-2-methyl-7-oxabicyclo[2.2.1]heptane
CID 59747310
(3R,5S)-3,5-dimethyloxolan-2-one
CID 5324164
(3R,4R,5S,8R,11R,12R,13S,16R,19R,20R,21S,24R)-4,12,20-trihydroxy-3,5,8,11,13,16,19,21,24-nonamethyl-1,9,17-trioxacyclotetracosane-2,10,18-trione
CID 139065675
3,6-dimethyl-1,4-dioxane-2,5-dione
CID 7272
3,6-dimethyl-1,4-dioxane-2,5-dione;(3S,6S)-3,6-dimethyl-1,4-dioxane-2,5-dione
CID 156591924
(3S,6S,9S,12S,15S,18S,21S)-3,6,9,12,15,18,21-heptamethyl-1,4,7,10,13,16,19-heptaoxacyclohenicosane-2,5,8,11,14,17,20-heptone
CID 101423086
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CID 12591241

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[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,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?
The InChIKey is WYYHFYCQPHDAJE-CUVMBLRFSA-N. The full InChI is InChI=1S/C30H48O9/c1-16-13-22-7-10-26(37-22)20(5)29(32)35-18(3)15-24-9-12-27(39-24)21(6)30(33)36-17(2)14-23-8-11-25(38-23)19(4)28(31)34-16/h16-27H,7-15H2,1-6H3/t16-,17-,18+,19+,20-,21+,22-,23-,24-,25+,26+,27+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 552.71 g/mol, XLogP of 4.52, 0 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,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 is sourced from PubChem (CID 135756030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).