(1S,2R,4R,6S,8S,11R,12S,18S,19R,20S,21S,23R,26S)-8-ethoxy-15-hydroxy-11,18,21-trimethyl-5,17,24,28,29-pentaoxanonacyclo[17.9.1.11,20.02,12.04,6.06,11.015,19.018,23.021,26]triacontane-10,16,25,30-tetrone

C30H36O11 — CID 177384147

About (1S,2R,4R,6S,8S,11R,12S,18S,19R,20S,21S,23R,26S)-8-ethoxy-15-hydroxy-11,18,21-trimethyl-5,17,24,28,29-pentaoxanonacyclo[17.9.1.11,20.02,12.04,6.06,11.015,19.018,23.021,26]triacontane-10,16,25,30-tetrone

(1S,2R,4R,6S,8S,11R,12S,18S,19R,20S,21S,23R,26S)-8-ethoxy-15-hydroxy-11,18,21-trimethyl-5,17,24,28,29-pentaoxanonacyclo[17.9.1.11,20.02,12.04,6.06,11.015,19.018,23.021,26]triacontane-10,16,25,30-tetrone (PubChem CID 177384147) has the molecular formula C30H36O11 and a molecular weight of 572.61 g/mol. Its IUPAC name is (1S,2R,4R,6S,8S,11R,12S,18S,19R,20S,21S,23R,26S)-8-ethoxy-15-hydroxy-11,18,21-trimethyl-5,17,24,28,29-pentaoxanonacyclo[17.9.1.11,20.02,12.04,6.06,11.015,19.018,23.021,26]triacontane-10,16,25,30-tetrone.

Molecular Properties

• Compound Name: (1S,2R,4R,6S,8S,11R,12S,18S,19R,20S,21S,23R,26S)-8-ethoxy-15-hydroxy-11,18,21-trimethyl-5,17,24,28,29-pentaoxanonacyclo[17.9.1.11,20.02,12.04,6.06,11.015,19.018,23.021,26]triacontane-10,16,25,30-tetrone
• PubChem CID: 177384147
• Molecular Formula: C30H36O11
• Molecular Weight: 572.61 g/mol
• Exact Mass: 572.23
• IUPAC Name: (1S,2R,4R,6S,8S,11R,12S,18S,19R,20S,21S,23R,26S)-8-ethoxy-15-hydroxy-11,18,21-trimethyl-5,17,24,28,29-pentaoxanonacyclo[17.9.1.11,20.02,12.04,6.06,11.015,19.018,23.021,26]triacontane-10,16,25,30-tetrone
• SMILES: CCO[C@@H]1CC(=O)[C@]2(C)[C@H]3CCC4(O)C(=O)O[C@@]5(C)[C@H]6C[C@]7(C)[C@@H](CO[C@]8(O[C@]45[C@H]7C8=O)[C@@H]3C[C@H]3O[C@]32C1)C(=O)O6
• InChI: InChI=1S/C30H36O11/c1-5-36-13-8-17(31)25(3)14-6-7-27(35)23(34)40-26(4)19-11-24(2)16(22(33)38-19)12-37-29(21(32)20(24)30(26,27)41-29)15(14)9-18-28(25,10-13)39-18/h13-16,18-20,35H,5-12H2,1-4H3/t13-,14+,15-,16+,18-,19-,20+,24-,25+,26+,27?,28-,29+,30+/m1/s1
• InChIKey: MHHHJVJSZBKXRH-VXRPVFCBSA-N
• XLogP: 1.01
• TPSA: 147.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 2
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.61
LogP ≤ 5	1.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1S,2R,4R,6S,8S,11R,12S,18S,19R,20S,21S,23R,26S)-8-ethoxy-15-hydroxy-11,18,21-trimethyl-5,17,24,28,29-pentaoxanonacyclo[17.9.1.11,20.02,12.04,6.06,11.015,19.018,23.021,26]triacontane-10,16,25,30-tetrone?

The IUPAC name of (1S,2R,4R,6S,8S,11R,12S,18S,19R,20S,21S,23R,26S)-8-ethoxy-15-hydroxy-11,18,21-trimethyl-5,17,24,28,29-pentaoxanonacyclo[17.9.1.11,20.02,12.04,6.06,11.015,19.018,23.021,26]triacontane-10,16,25,30-tetrone (CID 177384147) is (1S,2R,4R,6S,8S,11R,12S,18S,19R,20S,21S,23R,26S)-8-ethoxy-15-hydroxy-11,18,21-trimethyl-5,17,24,28,29-pentaoxanonacyclo[17.9.1.11,20.02,12.04,6.06,11.015,19.018,23.021,26]triacontane-10,16,25,30-tetrone.

What is the SMILES notation for (1S,2R,4R,6S,8S,11R,12S,18S,19R,20S,21S,23R,26S)-8-ethoxy-15-hydroxy-11,18,21-trimethyl-5,17,24,28,29-pentaoxanonacyclo[17.9.1.11,20.02,12.04,6.06,11.015,19.018,23.021,26]triacontane-10,16,25,30-tetrone?

The canonical SMILES for (1S,2R,4R,6S,8S,11R,12S,18S,19R,20S,21S,23R,26S)-8-ethoxy-15-hydroxy-11,18,21-trimethyl-5,17,24,28,29-pentaoxanonacyclo[17.9.1.11,20.02,12.04,6.06,11.015,19.018,23.021,26]triacontane-10,16,25,30-tetrone is CCO[C@@H]1CC(=O)[C@]2(C)[C@H]3CCC4(O)C(=O)O[C@@]5(C)[C@H]6C[C@]7(C)[C@@H](CO[C@]8(O[C@]45[C@H]7C8=O)[C@@H]3C[C@H]3O[C@]32C1)C(=O)O6.

What is the InChIKey of (1S,2R,4R,6S,8S,11R,12S,18S,19R,20S,21S,23R,26S)-8-ethoxy-15-hydroxy-11,18,21-trimethyl-5,17,24,28,29-pentaoxanonacyclo[17.9.1.11,20.02,12.04,6.06,11.015,19.018,23.021,26]triacontane-10,16,25,30-tetrone?

The InChIKey is MHHHJVJSZBKXRH-VXRPVFCBSA-N. The full InChI is InChI=1S/C30H36O11/c1-5-36-13-8-17(31)25(3)14-6-7-27(35)23(34)40-26(4)19-11-24(2)16(22(33)38-19)12-37-29(21(32)20(24)30(26,27)41-29)15(14)9-18-28(25,10-13)39-18/h13-16,18-20,35H,5-12H2,1-4H3/t13-,14+,15-,16+,18-,19-,20+,24-,25+,26+,27?,28-,29+,30+/m1/s1.

What are the key properties of (1S,2R,4R,6S,8S,11R,12S,18S,19R,20S,21S,23R,26S)-8-ethoxy-15-hydroxy-11,18,21-trimethyl-5,17,24,28,29-pentaoxanonacyclo[17.9.1.11,20.02,12.04,6.06,11.015,19.018,23.021,26]triacontane-10,16,25,30-tetrone?

(1S,2R,4R,6S,8S,11R,12S,18S,19R,20S,21S,23R,26S)-8-ethoxy-15-hydroxy-11,18,21-trimethyl-5,17,24,28,29-pentaoxanonacyclo[17.9.1.11,20.02,12.04,6.06,11.015,19.018,23.021,26]triacontane-10,16,25,30-tetrone has a molecular weight of 572.61 g/mol, XLogP of 1.01, 2 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2R,4R,6S,8S,11R,12S,18S,19R,20S,21S,23R,26S)-8-ethoxy-15-hydroxy-11,18,21-trimethyl-5,17,24,28,29-pentaoxanonacyclo[17.9.1.11,20.02,12.04,6.06,11.015,19.018,23.021,26]triacontane-10,16,25,30-tetrone is sourced from PubChem (CID 177384147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).