[(1S)-1-[(1R,4R,5R,6R,8R,10R,11R,12R,18S,21R)-10,11-dihydroxy-4,6,12,17,17-pentamethyl-18-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docos-13-en-8-yl]-2-methoxy-2-methylpropyl] acetate

C38H60O11 — CID 10818433

About [(1S)-1-[(1R,4R,5R,6R,8R,10R,11R,12R,18S,21R)-10,11-dihydroxy-4,6,12,17,17-pentamethyl-18-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docos-13-en-8-yl]-2-methoxy-2-methylpropyl] acetate

[(1S)-1-[(1R,4R,5R,6R,8R,10R,11R,12R,18S,21R)-10,11-dihydroxy-4,6,12,17,17-pentamethyl-18-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docos-13-en-8-yl]-2-methoxy-2-methylpropyl] acetate (PubChem CID 10818433) has the molecular formula C38H60O11 and a molecular weight of 692.89 g/mol. Its IUPAC name is [(1S)-1-[(1R,4R,5R,6R,8R,10R,11R,12R,18S,21R)-10,11-dihydroxy-4,6,12,17,17-pentamethyl-18-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docos-13-en-8-yl]-2-methoxy-2-methylpropyl] acetate.

Molecular Properties

• Compound Name: [(1S)-1-[(1R,4R,5R,6R,8R,10R,11R,12R,18S,21R)-10,11-dihydroxy-4,6,12,17,17-pentamethyl-18-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docos-13-en-8-yl]-2-methoxy-2-methylpropyl] acetate
• PubChem CID: 10818433
• Molecular Formula: C38H60O11
• Molecular Weight: 692.89 g/mol
• Exact Mass: 692.41
• IUPAC Name: [(1S)-1-[(1R,4R,5R,6R,8R,10R,11R,12R,18S,21R)-10,11-dihydroxy-4,6,12,17,17-pentamethyl-18-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docos-13-en-8-yl]-2-methoxy-2-methylpropyl] acetate
• SMILES: COC(C)(C)[C@@H](OC(C)=O)[C@H]1C[C@@H](C)[C@H]2[C@@](O)(O1)[C@H](O)[C@@]1(C)C3=CCC4C(C)(C)[C@@H](O[C@@H]5OCC(O)[C@H](O)[C@H]5O)CC[C@@]45C[C@@]35CC[C@]21C
• InChI: InChI=1S/C38H60O11/c1-19-16-22(29(47-20(2)39)33(5,6)45-9)49-38(44)28(19)34(7)14-15-37-18-36(37)13-12-25(48-30-27(42)26(41)21(40)17-46-30)32(3,4)23(36)10-11-24(37)35(34,8)31(38)43/h11,19,21-23,25-31,40-44H,10,12-18H2,1-9H3/t19-,21?,22-,23?,25+,26+,27-,28-,29+,30+,31-,34-,35-,36-,37+,38-/m1/s1
• InChIKey: JJQWNJKBKYZYPG-JUPBDILCSA-N
• XLogP: 3.22
• TPSA: 164.37 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	692.89
LogP ≤ 5	3.22
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-[(1R,4R,5R,6R,8R,10R,11R,12R,18S,21R)-10,11-dihydroxy-4,6,12,17,17-pentamethyl-18-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docos-13-en-8-yl]-2-methoxy-2-methylpropyl] acetate?

The IUPAC name of [(1S)-1-[(1R,4R,5R,6R,8R,10R,11R,12R,18S,21R)-10,11-dihydroxy-4,6,12,17,17-pentamethyl-18-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docos-13-en-8-yl]-2-methoxy-2-methylpropyl] acetate (CID 10818433) is [(1S)-1-[(1R,4R,5R,6R,8R,10R,11R,12R,18S,21R)-10,11-dihydroxy-4,6,12,17,17-pentamethyl-18-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docos-13-en-8-yl]-2-methoxy-2-methylpropyl] acetate.

What is the SMILES notation for [(1S)-1-[(1R,4R,5R,6R,8R,10R,11R,12R,18S,21R)-10,11-dihydroxy-4,6,12,17,17-pentamethyl-18-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docos-13-en-8-yl]-2-methoxy-2-methylpropyl] acetate?

The canonical SMILES for [(1S)-1-[(1R,4R,5R,6R,8R,10R,11R,12R,18S,21R)-10,11-dihydroxy-4,6,12,17,17-pentamethyl-18-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docos-13-en-8-yl]-2-methoxy-2-methylpropyl] acetate is COC(C)(C)[C@@H](OC(C)=O)[C@H]1C[C@@H](C)[C@H]2[C@@](O)(O1)[C@H](O)[C@@]1(C)C3=CCC4C(C)(C)[C@@H](O[C@@H]5OCC(O)[C@H](O)[C@H]5O)CC[C@@]45C[C@@]35CC[C@]21C.

What is the InChIKey of [(1S)-1-[(1R,4R,5R,6R,8R,10R,11R,12R,18S,21R)-10,11-dihydroxy-4,6,12,17,17-pentamethyl-18-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docos-13-en-8-yl]-2-methoxy-2-methylpropyl] acetate?

The InChIKey is JJQWNJKBKYZYPG-JUPBDILCSA-N. The full InChI is InChI=1S/C38H60O11/c1-19-16-22(29(47-20(2)39)33(5,6)45-9)49-38(44)28(19)34(7)14-15-37-18-36(37)13-12-25(48-30-27(42)26(41)21(40)17-46-30)32(3,4)23(36)10-11-24(37)35(34,8)31(38)43/h11,19,21-23,25-31,40-44H,10,12-18H2,1-9H3/t19-,21?,22-,23?,25+,26+,27-,28-,29+,30+,31-,34-,35-,36-,37+,38-/m1/s1.

What are the key properties of [(1S)-1-[(1R,4R,5R,6R,8R,10R,11R,12R,18S,21R)-10,11-dihydroxy-4,6,12,17,17-pentamethyl-18-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docos-13-en-8-yl]-2-methoxy-2-methylpropyl] acetate?

[(1S)-1-[(1R,4R,5R,6R,8R,10R,11R,12R,18S,21R)-10,11-dihydroxy-4,6,12,17,17-pentamethyl-18-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docos-13-en-8-yl]-2-methoxy-2-methylpropyl] acetate has a molecular weight of 692.89 g/mol, XLogP of 3.22, 6 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S)-1-[(1R,4R,5R,6R,8R,10R,11R,12R,18S,21R)-10,11-dihydroxy-4,6,12,17,17-pentamethyl-18-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docos-13-en-8-yl]-2-methoxy-2-methylpropyl] acetate is sourced from PubChem (CID 10818433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).