[(1S)-1-[(1S,4R,5R,6R,8R,11R,12S,18S,21R)-10,18-dihydroxy-4,6,12,17,17-pentamethyl-11-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-hydroxy-2-methylpropyl] acetate

C38H62O12 — CID 10349862

About [(1S)-1-[(1S,4R,5R,6R,8R,11R,12S,18S,21R)-10,18-dihydroxy-4,6,12,17,17-pentamethyl-11-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-hydroxy-2-methylpropyl] acetate

[(1S)-1-[(1S,4R,5R,6R,8R,11R,12S,18S,21R)-10,18-dihydroxy-4,6,12,17,17-pentamethyl-11-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-hydroxy-2-methylpropyl] acetate (PubChem CID 10349862) has the molecular formula C38H62O12 and a molecular weight of 710.90 g/mol. Its IUPAC name is [(1S)-1-[(1S,4R,5R,6R,8R,11R,12S,18S,21R)-10,18-dihydroxy-4,6,12,17,17-pentamethyl-11-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-hydroxy-2-methylpropyl] acetate.

Molecular Properties

• Compound Name: [(1S)-1-[(1S,4R,5R,6R,8R,11R,12S,18S,21R)-10,18-dihydroxy-4,6,12,17,17-pentamethyl-11-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-hydroxy-2-methylpropyl] acetate
• PubChem CID: 10349862
• Molecular Formula: C38H62O12
• Molecular Weight: 710.90 g/mol
• Exact Mass: 710.42
• IUPAC Name: [(1S)-1-[(1S,4R,5R,6R,8R,11R,12S,18S,21R)-10,18-dihydroxy-4,6,12,17,17-pentamethyl-11-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-hydroxy-2-methylpropyl] acetate
• SMILES: CC(=O)O[C@@H]([C@H]1C[C@@H](C)[C@H]2C(O)(O1)[C@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@@]1(C)C3CCC4C(C)(C)[C@@H](O)CC[C@@]45C[C@@]35CC[C@]21C)C(C)(C)O
• InChI: InChI=1S/C38H62O12/c1-18-15-20(29(33(5,6)45)47-19(2)40)50-38(46)28(18)34(7)13-14-37-17-36(37)12-11-24(41)32(3,4)22(36)9-10-23(37)35(34,8)31(38)49-30-27(44)26(43)25(42)21(16-39)48-30/h18,20-31,39,41-46H,9-17H2,1-8H3/t18-,20-,21-,22?,23?,24+,25-,26+,27-,28-,29+,30+,31-,34-,35-,36-,37+,38?/m1/s1
• InChIKey: MDFFYCQANHOXSW-HHETXKAXSA-N
• XLogP: 2.01
• TPSA: 195.60 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	710.90
LogP ≤ 5	2.01
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

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

The IUPAC name of [(1S)-1-[(1S,4R,5R,6R,8R,11R,12S,18S,21R)-10,18-dihydroxy-4,6,12,17,17-pentamethyl-11-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-hydroxy-2-methylpropyl] acetate (CID 10349862) is [(1S)-1-[(1S,4R,5R,6R,8R,11R,12S,18S,21R)-10,18-dihydroxy-4,6,12,17,17-pentamethyl-11-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-hydroxy-2-methylpropyl] acetate.

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

The canonical SMILES for [(1S)-1-[(1S,4R,5R,6R,8R,11R,12S,18S,21R)-10,18-dihydroxy-4,6,12,17,17-pentamethyl-11-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-hydroxy-2-methylpropyl] acetate is CC(=O)O[C@@H]([C@H]1C[C@@H](C)[C@H]2C(O)(O1)[C@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@@]1(C)C3CCC4C(C)(C)[C@@H](O)CC[C@@]45C[C@@]35CC[C@]21C)C(C)(C)O.

What is the InChIKey of [(1S)-1-[(1S,4R,5R,6R,8R,11R,12S,18S,21R)-10,18-dihydroxy-4,6,12,17,17-pentamethyl-11-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-hydroxy-2-methylpropyl] acetate?

The InChIKey is MDFFYCQANHOXSW-HHETXKAXSA-N. The full InChI is InChI=1S/C38H62O12/c1-18-15-20(29(33(5,6)45)47-19(2)40)50-38(46)28(18)34(7)13-14-37-17-36(37)12-11-24(41)32(3,4)22(36)9-10-23(37)35(34,8)31(38)49-30-27(44)26(43)25(42)21(16-39)48-30/h18,20-31,39,41-46H,9-17H2,1-8H3/t18-,20-,21-,22?,23?,24+,25-,26+,27-,28-,29+,30+,31-,34-,35-,36-,37+,38?/m1/s1.

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

[(1S)-1-[(1S,4R,5R,6R,8R,11R,12S,18S,21R)-10,18-dihydroxy-4,6,12,17,17-pentamethyl-11-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-hydroxy-2-methylpropyl] acetate has a molecular weight of 710.90 g/mol, XLogP of 2.01, 6 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S)-1-[(1S,4R,5R,6R,8R,11R,12S,18S,21R)-10,18-dihydroxy-4,6,12,17,17-pentamethyl-11-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-hydroxy-2-methylpropyl] acetate is sourced from PubChem (CID 10349862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).