(5S)-5-[(1S,4R,5R,6R,11R,12S,16R,18S,21R)-11,18-dihydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-4,4-dimethyl-1,3-dioxolan-2-one

C31H48O6 — CID 123827802

IUPAC(5S)-5-[(1S,4R,5R,6R,11R,12S,16R,18S,21R)-11,18-dihydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-4,4-dimethyl-1,3-dioxolan-2-one
SMILESC[C@@H]1CC([C@@H]2OC(=O)OC2(C)C)OC2[C@H]1[C@@]1(C)CC[C@@]34C[C@@]35CC[C@H](O)C(C)(C)[C@@H]5CCC4[C@]1(C)[C@H]2O
InChIInChI=1S/C31H48O6/c1-16-14-17(24-27(4,5)37-25(34)36-24)35-22-21(16)28(6)12-13-31-15-30(31)11-10-20(32)26(2,3)18(30)8-9-19(31)29(28,7)23(22)33/h16-24,32-33H,8-15H2,1-7H3/t16-,17?,18+,19?,20+,21+,22?,23+,24+,28-,29-,30-,31+/m1/s1
InChIKeyOOOIEOSUZLXFBH-SHKZBIHHSA-N
MW516.72 g/mol
LogP5.47
Rot. Bonds1

About (5S)-5-[(1S,4R,5R,6R,11R,12S,16R,18S,21R)-11,18-dihydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-4,4-dimethyl-1,3-dioxolan-2-one

(5S)-5-[(1S,4R,5R,6R,11R,12S,16R,18S,21R)-11,18-dihydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-4,4-dimethyl-1,3-dioxolan-2-one (PubChem CID 123827802) has the molecular formula C31H48O6 and a molecular weight of 516.72 g/mol. Its IUPAC name is (5S)-5-[(1S,4R,5R,6R,11R,12S,16R,18S,21R)-11,18-dihydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-4,4-dimethyl-1,3-dioxolan-2-one.

Molecular Properties

Compound Name(5S)-5-[(1S,4R,5R,6R,11R,12S,16R,18S,21R)-11,18-dihydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-4,4-dimethyl-1,3-dioxolan-2-one
PubChem CID123827802
Molecular FormulaC31H48O6
Molecular Weight516.72 g/mol
Exact Mass516.35
IUPAC Name(5S)-5-[(1S,4R,5R,6R,11R,12S,16R,18S,21R)-11,18-dihydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-4,4-dimethyl-1,3-dioxolan-2-one
SMILESC[C@@H]1CC([C@@H]2OC(=O)OC2(C)C)OC2[C@H]1[C@@]1(C)CC[C@@]34C[C@@]35CC[C@H](O)C(C)(C)[C@@H]5CCC4[C@]1(C)[C@H]2O
InChIInChI=1S/C31H48O6/c1-16-14-17(24-27(4,5)37-25(34)36-24)35-22-21(16)28(6)12-13-31-15-30(31)11-10-20(32)26(2,3)18(30)8-9-19(31)29(28,7)23(22)33/h16-24,32-33H,8-15H2,1-7H3/t16-,17?,18+,19?,20+,21+,22?,23+,24+,28-,29-,30-,31+/m1/s1
InChIKeyOOOIEOSUZLXFBH-SHKZBIHHSA-N
XLogP5.47
TPSA85.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.72
LogP ≤ 55.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (5S)-5-[(1S,4R,5R,6R,11R,12S,16R,18S,21R)-11,18-dihydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-4,4-dimethyl-1,3-dioxolan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (5S)-5-[(1S,4R,5R,6R,11R,12S,16R,18S,21R)-11,18-dihydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-4,4-dimethyl-1,3-dioxolan-2-one?
The IUPAC name of (5S)-5-[(1S,4R,5R,6R,11R,12S,16R,18S,21R)-11,18-dihydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-4,4-dimethyl-1,3-dioxolan-2-one (CID 123827802) is (5S)-5-[(1S,4R,5R,6R,11R,12S,16R,18S,21R)-11,18-dihydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-4,4-dimethyl-1,3-dioxolan-2-one.
What is the SMILES notation for (5S)-5-[(1S,4R,5R,6R,11R,12S,16R,18S,21R)-11,18-dihydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-4,4-dimethyl-1,3-dioxolan-2-one?
The canonical SMILES for (5S)-5-[(1S,4R,5R,6R,11R,12S,16R,18S,21R)-11,18-dihydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-4,4-dimethyl-1,3-dioxolan-2-one is C[C@@H]1CC([C@@H]2OC(=O)OC2(C)C)OC2[C@H]1[C@@]1(C)CC[C@@]34C[C@@]35CC[C@H](O)C(C)(C)[C@@H]5CCC4[C@]1(C)[C@H]2O.
What is the InChIKey of (5S)-5-[(1S,4R,5R,6R,11R,12S,16R,18S,21R)-11,18-dihydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-4,4-dimethyl-1,3-dioxolan-2-one?
The InChIKey is OOOIEOSUZLXFBH-SHKZBIHHSA-N. The full InChI is InChI=1S/C31H48O6/c1-16-14-17(24-27(4,5)37-25(34)36-24)35-22-21(16)28(6)12-13-31-15-30(31)11-10-20(32)26(2,3)18(30)8-9-19(31)29(28,7)23(22)33/h16-24,32-33H,8-15H2,1-7H3/t16-,17?,18+,19?,20+,21+,22?,23+,24+,28-,29-,30-,31+/m1/s1.
What are the key properties of (5S)-5-[(1S,4R,5R,6R,11R,12S,16R,18S,21R)-11,18-dihydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-4,4-dimethyl-1,3-dioxolan-2-one?
(5S)-5-[(1S,4R,5R,6R,11R,12S,16R,18S,21R)-11,18-dihydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-4,4-dimethyl-1,3-dioxolan-2-one has a molecular weight of 516.72 g/mol, XLogP of 5.47, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-[(1S,4R,5R,6R,11R,12S,16R,18S,21R)-11,18-dihydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-4,4-dimethyl-1,3-dioxolan-2-one is sourced from PubChem (CID 123827802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).