(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

C29H36O13 — CID 102042834

About (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

(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 (PubChem CID 102042834) has the molecular formula C29H36O13 and a molecular weight of 592.59 g/mol. Its IUPAC name is (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.

Molecular Properties

• Compound Name: (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
• PubChem CID: 102042834
• Molecular Formula: C29H36O13
• Molecular Weight: 592.59 g/mol
• Exact Mass: 592.22
• IUPAC Name: (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
• SMILES: C[C@@H]1C(=O)O[C@H]2[C@@H]1O[C@]13O[C@@]4(CC(=O)[C@]5(C)C(=O)[C@](C)(O)[C@@]2(O)[C@H]51)C[C@]12OC(=O)C[C@H]1O[C@@](C)(CO)[C@@H]2CC[C@@H]4[C@H]3O
• InChI: InChI=1S/C29H36O13/c1-11-17-19(38-20(11)34)28(37)21-24(3,22(35)25(28,4)36)14(31)8-26-9-27-13(6-5-12(26)18(33)29(21,41-17)42-26)23(2,10-30)39-15(27)7-16(32)40-27/h11-13,15,17-19,21,30,33,36-37H,5-10H2,1-4H3/t11-,12+,13-,15+,17+,18+,19-,21-,23-,24-,25-,26-,27+,28-,29+/m0/s1
• InChIKey: QJLSZCHBNGDYBO-PTBFMALSSA-N
• XLogP: -1.32
• TPSA: 195.35 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 1
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.59
LogP ≤ 5	-1.32
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (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?

The IUPAC name of (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) is (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.

What is the SMILES notation for (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?

The canonical SMILES for (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 is C[C@@H]1C(=O)O[C@H]2[C@@H]1O[C@]13O[C@@]4(CC(=O)[C@]5(C)C(=O)[C@](C)(O)[C@@]2(O)[C@H]51)C[C@]12OC(=O)C[C@H]1O[C@@](C)(CO)[C@@H]2CC[C@@H]4[C@H]3O.

What is the InChIKey of (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?

The InChIKey is QJLSZCHBNGDYBO-PTBFMALSSA-N. The full InChI is InChI=1S/C29H36O13/c1-11-17-19(38-20(11)34)28(37)21-24(3,22(35)25(28,4)36)14(31)8-26-9-27-13(6-5-12(26)18(33)29(21,41-17)42-26)23(2,10-30)39-15(27)7-16(32)40-27/h11-13,15,17-19,21,30,33,36-37H,5-10H2,1-4H3/t11-,12+,13-,15+,17+,18+,19-,21-,23-,24-,25-,26-,27+,28-,29+/m0/s1.

What are the key properties of (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?

(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 has a molecular weight of 592.59 g/mol, XLogP of -1.32, 1 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (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 is sourced from PubChem (CID 102042834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).