[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,18S,21R)-11,18-dimethoxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]methanol

C29H48O4 — CID 58469308

IUPAC[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,18S,21R)-11,18-dimethoxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]methanol
SMILESCO[C@H]1CC[C@]23C[C@]24CC[C@]2(C)[C@@H]5[C@H](O[C@@H](CO)C[C@H]5C)[C@H](OC)[C@@]2(C)[C@@H]4CC[C@H]3C1(C)C
InChIInChI=1S/C29H48O4/c1-17-14-18(15-30)33-23-22(17)26(4)12-13-29-16-28(29)11-10-21(31-6)25(2,3)19(28)8-9-20(29)27(26,5)24(23)32-7/h17-24,30H,8-16H2,1-7H3/t17-,18-,19+,20+,21+,22+,23+,24+,26-,27-,28-,29+/m1/s1
InChIKeyJVKSSGXZYKBBBW-LMHTUSANSA-N
MW460.70 g/mol
LogP5.46
Rot. Bonds3

About [(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,18S,21R)-11,18-dimethoxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]methanol

[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,18S,21R)-11,18-dimethoxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]methanol (PubChem CID 58469308) has the molecular formula C29H48O4 and a molecular weight of 460.70 g/mol. Its IUPAC name is [(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,18S,21R)-11,18-dimethoxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]methanol.

Molecular Properties

Compound Name[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,18S,21R)-11,18-dimethoxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]methanol
PubChem CID58469308
Molecular FormulaC29H48O4
Molecular Weight460.70 g/mol
Exact Mass460.36
IUPAC Name[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,18S,21R)-11,18-dimethoxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]methanol
SMILESCO[C@H]1CC[C@]23C[C@]24CC[C@]2(C)[C@@H]5[C@H](O[C@@H](CO)C[C@H]5C)[C@H](OC)[C@@]2(C)[C@@H]4CC[C@H]3C1(C)C
InChIInChI=1S/C29H48O4/c1-17-14-18(15-30)33-23-22(17)26(4)12-13-29-16-28(29)11-10-21(31-6)25(2,3)19(28)8-9-20(29)27(26,5)24(23)32-7/h17-24,30H,8-16H2,1-7H3/t17-,18-,19+,20+,21+,22+,23+,24+,26-,27-,28-,29+/m1/s1
InChIKeyJVKSSGXZYKBBBW-LMHTUSANSA-N
XLogP5.46
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.70
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,18S,21R)-11,18-dimethoxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]methanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,18S,21R)-11,18-dimethoxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]methanol?
The IUPAC name of [(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,18S,21R)-11,18-dimethoxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]methanol (CID 58469308) is [(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,18S,21R)-11,18-dimethoxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]methanol.
What is the SMILES notation for [(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,18S,21R)-11,18-dimethoxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]methanol?
The canonical SMILES for [(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,18S,21R)-11,18-dimethoxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]methanol is CO[C@H]1CC[C@]23C[C@]24CC[C@]2(C)[C@@H]5[C@H](O[C@@H](CO)C[C@H]5C)[C@H](OC)[C@@]2(C)[C@@H]4CC[C@H]3C1(C)C.
What is the InChIKey of [(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,18S,21R)-11,18-dimethoxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]methanol?
The InChIKey is JVKSSGXZYKBBBW-LMHTUSANSA-N. The full InChI is InChI=1S/C29H48O4/c1-17-14-18(15-30)33-23-22(17)26(4)12-13-29-16-28(29)11-10-21(31-6)25(2,3)19(28)8-9-20(29)27(26,5)24(23)32-7/h17-24,30H,8-16H2,1-7H3/t17-,18-,19+,20+,21+,22+,23+,24+,26-,27-,28-,29+/m1/s1.
What are the key properties of [(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,18S,21R)-11,18-dimethoxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]methanol?
[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,18S,21R)-11,18-dimethoxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]methanol has a molecular weight of 460.70 g/mol, XLogP of 5.46, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,18S,21R)-11,18-dimethoxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]methanol is sourced from PubChem (CID 58469308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).