(1S,2S,6R,7R,8R,10S,13S)-8-benzoyloxy-2,6,13-trimethyl-12-oxotetracyclo[11.2.1.01,10.02,7]hexadecane-6-carboxylic acid

C27H34O5 — CID 11729855

IUPAC(1S,2S,6R,7R,8R,10S,13S)-8-benzoyloxy-2,6,13-trimethyl-12-oxotetracyclo[11.2.1.01,10.02,7]hexadecane-6-carboxylic acid
SMILESC[C@]12CC[C@]3(C1)[C@H](CC2=O)C[C@@H](OC(=O)c1ccccc1)[C@H]1[C@](C)(C(=O)O)CCC[C@@]13C
InChIInChI=1S/C27H34O5/c1-24-12-13-27(16-24)18(15-20(24)28)14-19(32-22(29)17-8-5-4-6-9-17)21-25(2,23(30)31)10-7-11-26(21,27)3/h4-6,8-9,18-19,21H,7,10-16H2,1-3H3,(H,30,31)/t18-,19+,21-,24-,25+,26-,27-/m0/s1
InChIKeyDQBAMWXMUCSBLO-VSQBJKSGSA-N
MW438.56 g/mol
LogP5.28
Rot. Bonds3

About (1S,2S,6R,7R,8R,10S,13S)-8-benzoyloxy-2,6,13-trimethyl-12-oxotetracyclo[11.2.1.01,10.02,7]hexadecane-6-carboxylic acid

(1S,2S,6R,7R,8R,10S,13S)-8-benzoyloxy-2,6,13-trimethyl-12-oxotetracyclo[11.2.1.01,10.02,7]hexadecane-6-carboxylic acid (PubChem CID 11729855) has the molecular formula C27H34O5 and a molecular weight of 438.56 g/mol. Its IUPAC name is (1S,2S,6R,7R,8R,10S,13S)-8-benzoyloxy-2,6,13-trimethyl-12-oxotetracyclo[11.2.1.01,10.02,7]hexadecane-6-carboxylic acid.

Molecular Properties

Compound Name(1S,2S,6R,7R,8R,10S,13S)-8-benzoyloxy-2,6,13-trimethyl-12-oxotetracyclo[11.2.1.01,10.02,7]hexadecane-6-carboxylic acid
PubChem CID11729855
Molecular FormulaC27H34O5
Molecular Weight438.56 g/mol
Exact Mass438.24
IUPAC Name(1S,2S,6R,7R,8R,10S,13S)-8-benzoyloxy-2,6,13-trimethyl-12-oxotetracyclo[11.2.1.01,10.02,7]hexadecane-6-carboxylic acid
SMILESC[C@]12CC[C@]3(C1)[C@H](CC2=O)C[C@@H](OC(=O)c1ccccc1)[C@H]1[C@](C)(C(=O)O)CCC[C@@]13C
InChIInChI=1S/C27H34O5/c1-24-12-13-27(16-24)18(15-20(24)28)14-19(32-22(29)17-8-5-4-6-9-17)21-25(2,23(30)31)10-7-11-26(21,27)3/h4-6,8-9,18-19,21H,7,10-16H2,1-3H3,(H,30,31)/t18-,19+,21-,24-,25+,26-,27-/m0/s1
InChIKeyDQBAMWXMUCSBLO-VSQBJKSGSA-N
XLogP5.28
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.56
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (1S,2S,6R,7R,8R,10S,13S)-8-benzoyloxy-2,6,13-trimethyl-12-oxotetracyclo[11.2.1.01,10.02,7]hexadecane-6-carboxylic acid 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 (1S,2S,6R,7R,8R,10S,13S)-8-benzoyloxy-2,6,13-trimethyl-12-oxotetracyclo[11.2.1.01,10.02,7]hexadecane-6-carboxylic acid?
The IUPAC name of (1S,2S,6R,7R,8R,10S,13S)-8-benzoyloxy-2,6,13-trimethyl-12-oxotetracyclo[11.2.1.01,10.02,7]hexadecane-6-carboxylic acid (CID 11729855) is (1S,2S,6R,7R,8R,10S,13S)-8-benzoyloxy-2,6,13-trimethyl-12-oxotetracyclo[11.2.1.01,10.02,7]hexadecane-6-carboxylic acid.
What is the SMILES notation for (1S,2S,6R,7R,8R,10S,13S)-8-benzoyloxy-2,6,13-trimethyl-12-oxotetracyclo[11.2.1.01,10.02,7]hexadecane-6-carboxylic acid?
The canonical SMILES for (1S,2S,6R,7R,8R,10S,13S)-8-benzoyloxy-2,6,13-trimethyl-12-oxotetracyclo[11.2.1.01,10.02,7]hexadecane-6-carboxylic acid is C[C@]12CC[C@]3(C1)[C@H](CC2=O)C[C@@H](OC(=O)c1ccccc1)[C@H]1[C@](C)(C(=O)O)CCC[C@@]13C.
What is the InChIKey of (1S,2S,6R,7R,8R,10S,13S)-8-benzoyloxy-2,6,13-trimethyl-12-oxotetracyclo[11.2.1.01,10.02,7]hexadecane-6-carboxylic acid?
The InChIKey is DQBAMWXMUCSBLO-VSQBJKSGSA-N. The full InChI is InChI=1S/C27H34O5/c1-24-12-13-27(16-24)18(15-20(24)28)14-19(32-22(29)17-8-5-4-6-9-17)21-25(2,23(30)31)10-7-11-26(21,27)3/h4-6,8-9,18-19,21H,7,10-16H2,1-3H3,(H,30,31)/t18-,19+,21-,24-,25+,26-,27-/m0/s1.
What are the key properties of (1S,2S,6R,7R,8R,10S,13S)-8-benzoyloxy-2,6,13-trimethyl-12-oxotetracyclo[11.2.1.01,10.02,7]hexadecane-6-carboxylic acid?
(1S,2S,6R,7R,8R,10S,13S)-8-benzoyloxy-2,6,13-trimethyl-12-oxotetracyclo[11.2.1.01,10.02,7]hexadecane-6-carboxylic acid has a molecular weight of 438.56 g/mol, XLogP of 5.28, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,6R,7R,8R,10S,13S)-8-benzoyloxy-2,6,13-trimethyl-12-oxotetracyclo[11.2.1.01,10.02,7]hexadecane-6-carboxylic acid is sourced from PubChem (CID 11729855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).