(1S,3R,6S,7S,8R,11S,12S,15R,16R)-6-acetyloxy-7,12,16-trimethyl-15-[(2R)-6-methyl-5-oxoheptan-2-yl]pentacyclo[9.7.0.01,3.03,8.012,16]octadecane-7-carboxylic acid

C32H50O5 — CID 53356108

IUPAC(1S,3R,6S,7S,8R,11S,12S,15R,16R)-6-acetyloxy-7,12,16-trimethyl-15-[(2R)-6-methyl-5-oxoheptan-2-yl]pentacyclo[9.7.0.01,3.03,8.012,16]octadecane-7-carboxylic acid
SMILESCC(=O)O[C@H]1CC[C@]23C[C@]24CC[C@]2(C)[C@@H]([C@H](C)CCC(=O)C(C)C)CC[C@@]2(C)[C@@H]4CC[C@H]3[C@]1(C)C(=O)O
InChIInChI=1S/C32H50O5/c1-19(2)23(34)9-8-20(3)22-12-14-29(6)24-10-11-25-30(7,27(35)36)26(37-21(4)33)13-15-31(25)18-32(24,31)17-16-28(22,29)5/h19-20,22,24-26H,8-18H2,1-7H3,(H,35,36)/t20-,22-,24+,25+,26+,28-,29+,30+,31-,32+/m1/s1
InChIKeyZVKOTDKTSIZJGD-RCYNUSLWSA-N
MW514.75 g/mol
LogP7.06
Rot. Bonds7

About (1S,3R,6S,7S,8R,11S,12S,15R,16R)-6-acetyloxy-7,12,16-trimethyl-15-[(2R)-6-methyl-5-oxoheptan-2-yl]pentacyclo[9.7.0.01,3.03,8.012,16]octadecane-7-carboxylic acid

(1S,3R,6S,7S,8R,11S,12S,15R,16R)-6-acetyloxy-7,12,16-trimethyl-15-[(2R)-6-methyl-5-oxoheptan-2-yl]pentacyclo[9.7.0.01,3.03,8.012,16]octadecane-7-carboxylic acid (PubChem CID 53356108) has the molecular formula C32H50O5 and a molecular weight of 514.75 g/mol. Its IUPAC name is (1S,3R,6S,7S,8R,11S,12S,15R,16R)-6-acetyloxy-7,12,16-trimethyl-15-[(2R)-6-methyl-5-oxoheptan-2-yl]pentacyclo[9.7.0.01,3.03,8.012,16]octadecane-7-carboxylic acid.

Molecular Properties

Compound Name(1S,3R,6S,7S,8R,11S,12S,15R,16R)-6-acetyloxy-7,12,16-trimethyl-15-[(2R)-6-methyl-5-oxoheptan-2-yl]pentacyclo[9.7.0.01,3.03,8.012,16]octadecane-7-carboxylic acid
PubChem CID53356108
Molecular FormulaC32H50O5
Molecular Weight514.75 g/mol
Exact Mass514.37
IUPAC Name(1S,3R,6S,7S,8R,11S,12S,15R,16R)-6-acetyloxy-7,12,16-trimethyl-15-[(2R)-6-methyl-5-oxoheptan-2-yl]pentacyclo[9.7.0.01,3.03,8.012,16]octadecane-7-carboxylic acid
SMILESCC(=O)O[C@H]1CC[C@]23C[C@]24CC[C@]2(C)[C@@H]([C@H](C)CCC(=O)C(C)C)CC[C@@]2(C)[C@@H]4CC[C@H]3[C@]1(C)C(=O)O
InChIInChI=1S/C32H50O5/c1-19(2)23(34)9-8-20(3)22-12-14-29(6)24-10-11-25-30(7,27(35)36)26(37-21(4)33)13-15-31(25)18-32(24,31)17-16-28(22,29)5/h19-20,22,24-26H,8-18H2,1-7H3,(H,35,36)/t20-,22-,24+,25+,26+,28-,29+,30+,31-,32+/m1/s1
InChIKeyZVKOTDKTSIZJGD-RCYNUSLWSA-N
XLogP7.06
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.75
LogP ≤ 57.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (1S,3R,6S,7S,8R,11S,12S,15R,16R)-6-acetyloxy-7,12,16-trimethyl-15-[(2R)-6-methyl-5-oxoheptan-2-yl]pentacyclo[9.7.0.01,3.03,8.012,16]octadecane-7-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,3R,6S,7S,8R,11S,12S,15R,16R)-6-acetyloxy-7,12,16-trimethyl-15-[(2R)-6-methyl-5-oxoheptan-2-yl]pentacyclo[9.7.0.01,3.03,8.012,16]octadecane-7-carboxylic acid?
The IUPAC name of (1S,3R,6S,7S,8R,11S,12S,15R,16R)-6-acetyloxy-7,12,16-trimethyl-15-[(2R)-6-methyl-5-oxoheptan-2-yl]pentacyclo[9.7.0.01,3.03,8.012,16]octadecane-7-carboxylic acid (CID 53356108) is (1S,3R,6S,7S,8R,11S,12S,15R,16R)-6-acetyloxy-7,12,16-trimethyl-15-[(2R)-6-methyl-5-oxoheptan-2-yl]pentacyclo[9.7.0.01,3.03,8.012,16]octadecane-7-carboxylic acid.
What is the SMILES notation for (1S,3R,6S,7S,8R,11S,12S,15R,16R)-6-acetyloxy-7,12,16-trimethyl-15-[(2R)-6-methyl-5-oxoheptan-2-yl]pentacyclo[9.7.0.01,3.03,8.012,16]octadecane-7-carboxylic acid?
The canonical SMILES for (1S,3R,6S,7S,8R,11S,12S,15R,16R)-6-acetyloxy-7,12,16-trimethyl-15-[(2R)-6-methyl-5-oxoheptan-2-yl]pentacyclo[9.7.0.01,3.03,8.012,16]octadecane-7-carboxylic acid is CC(=O)O[C@H]1CC[C@]23C[C@]24CC[C@]2(C)[C@@H]([C@H](C)CCC(=O)C(C)C)CC[C@@]2(C)[C@@H]4CC[C@H]3[C@]1(C)C(=O)O.
What is the InChIKey of (1S,3R,6S,7S,8R,11S,12S,15R,16R)-6-acetyloxy-7,12,16-trimethyl-15-[(2R)-6-methyl-5-oxoheptan-2-yl]pentacyclo[9.7.0.01,3.03,8.012,16]octadecane-7-carboxylic acid?
The InChIKey is ZVKOTDKTSIZJGD-RCYNUSLWSA-N. The full InChI is InChI=1S/C32H50O5/c1-19(2)23(34)9-8-20(3)22-12-14-29(6)24-10-11-25-30(7,27(35)36)26(37-21(4)33)13-15-31(25)18-32(24,31)17-16-28(22,29)5/h19-20,22,24-26H,8-18H2,1-7H3,(H,35,36)/t20-,22-,24+,25+,26+,28-,29+,30+,31-,32+/m1/s1.
What are the key properties of (1S,3R,6S,7S,8R,11S,12S,15R,16R)-6-acetyloxy-7,12,16-trimethyl-15-[(2R)-6-methyl-5-oxoheptan-2-yl]pentacyclo[9.7.0.01,3.03,8.012,16]octadecane-7-carboxylic acid?
(1S,3R,6S,7S,8R,11S,12S,15R,16R)-6-acetyloxy-7,12,16-trimethyl-15-[(2R)-6-methyl-5-oxoheptan-2-yl]pentacyclo[9.7.0.01,3.03,8.012,16]octadecane-7-carboxylic acid has a molecular weight of 514.75 g/mol, XLogP of 7.06, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,6S,7S,8R,11S,12S,15R,16R)-6-acetyloxy-7,12,16-trimethyl-15-[(2R)-6-methyl-5-oxoheptan-2-yl]pentacyclo[9.7.0.01,3.03,8.012,16]octadecane-7-carboxylic acid is sourced from PubChem (CID 53356108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).