[(3R,4R,6S,8S,9R,10R,13S,14R)-3,4,6,9,14-pentahydroxy-5,5,9,14-tetramethyl-16-tetracyclo[11.2.1.01,10.04,8]hexadecanyl] benzoate

C27H38O7 — CID 3069511

IUPAC[(3R,4R,6S,8S,9R,10R,13S,14R)-3,4,6,9,14-pentahydroxy-5,5,9,14-tetramethyl-16-tetracyclo[11.2.1.01,10.04,8]hexadecanyl] benzoate
SMILESCC1(C)[C@@H](O)C[C@H]2[C@](C)(O)[C@@H]3CC[C@H]4C(OC(=O)c5ccccc5)C3(C[C@@H](O)[C@@]21O)C[C@@]4(C)O
InChIInChI=1S/C27H38O7/c1-23(2)19(28)12-18-25(4,32)17-11-10-16-21(34-22(30)15-8-6-5-7-9-15)26(17,14-24(16,3)31)13-20(29)27(18,23)33/h5-9,16-21,28-29,31-33H,10-14H2,1-4H3/t16-,17-,18-,19-,20+,21?,24+,25+,26?,27-/m0/s1
InChIKeyILFZIIZVYOINKM-QIXGXPHLSA-N
MW474.59 g/mol
LogP2.03
Rot. Bonds2

About [(3R,4R,6S,8S,9R,10R,13S,14R)-3,4,6,9,14-pentahydroxy-5,5,9,14-tetramethyl-16-tetracyclo[11.2.1.01,10.04,8]hexadecanyl] benzoate

[(3R,4R,6S,8S,9R,10R,13S,14R)-3,4,6,9,14-pentahydroxy-5,5,9,14-tetramethyl-16-tetracyclo[11.2.1.01,10.04,8]hexadecanyl] benzoate (PubChem CID 3069511) has the molecular formula C27H38O7 and a molecular weight of 474.59 g/mol. Its IUPAC name is [(3R,4R,6S,8S,9R,10R,13S,14R)-3,4,6,9,14-pentahydroxy-5,5,9,14-tetramethyl-16-tetracyclo[11.2.1.01,10.04,8]hexadecanyl] benzoate.

Molecular Properties

Compound Name[(3R,4R,6S,8S,9R,10R,13S,14R)-3,4,6,9,14-pentahydroxy-5,5,9,14-tetramethyl-16-tetracyclo[11.2.1.01,10.04,8]hexadecanyl] benzoate
PubChem CID3069511
Molecular FormulaC27H38O7
Molecular Weight474.59 g/mol
Exact Mass474.26
IUPAC Name[(3R,4R,6S,8S,9R,10R,13S,14R)-3,4,6,9,14-pentahydroxy-5,5,9,14-tetramethyl-16-tetracyclo[11.2.1.01,10.04,8]hexadecanyl] benzoate
SMILESCC1(C)[C@@H](O)C[C@H]2[C@](C)(O)[C@@H]3CC[C@H]4C(OC(=O)c5ccccc5)C3(C[C@@H](O)[C@@]21O)C[C@@]4(C)O
InChIInChI=1S/C27H38O7/c1-23(2)19(28)12-18-25(4,32)17-11-10-16-21(34-22(30)15-8-6-5-7-9-15)26(17,14-24(16,3)31)13-20(29)27(18,23)33/h5-9,16-21,28-29,31-33H,10-14H2,1-4H3/t16-,17-,18-,19-,20+,21?,24+,25+,26?,27-/m0/s1
InChIKeyILFZIIZVYOINKM-QIXGXPHLSA-N
XLogP2.03
TPSA127.45 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.59
LogP ≤ 52.03
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Analyze [(3R,4R,6S,8S,9R,10R,13S,14R)-3,4,6,9,14-pentahydroxy-5,5,9,14-tetramethyl-16-tetracyclo[11.2.1.01,10.04,8]hexadecanyl] benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3R,4R,6S,8S,9R,10R,13S,14R)-3,4,6,9,14-pentahydroxy-5,5,9,14-tetramethyl-16-tetracyclo[11.2.1.01,10.04,8]hexadecanyl] benzoate?
The IUPAC name of [(3R,4R,6S,8S,9R,10R,13S,14R)-3,4,6,9,14-pentahydroxy-5,5,9,14-tetramethyl-16-tetracyclo[11.2.1.01,10.04,8]hexadecanyl] benzoate (CID 3069511) is [(3R,4R,6S,8S,9R,10R,13S,14R)-3,4,6,9,14-pentahydroxy-5,5,9,14-tetramethyl-16-tetracyclo[11.2.1.01,10.04,8]hexadecanyl] benzoate.
What is the SMILES notation for [(3R,4R,6S,8S,9R,10R,13S,14R)-3,4,6,9,14-pentahydroxy-5,5,9,14-tetramethyl-16-tetracyclo[11.2.1.01,10.04,8]hexadecanyl] benzoate?
The canonical SMILES for [(3R,4R,6S,8S,9R,10R,13S,14R)-3,4,6,9,14-pentahydroxy-5,5,9,14-tetramethyl-16-tetracyclo[11.2.1.01,10.04,8]hexadecanyl] benzoate is CC1(C)[C@@H](O)C[C@H]2[C@](C)(O)[C@@H]3CC[C@H]4C(OC(=O)c5ccccc5)C3(C[C@@H](O)[C@@]21O)C[C@@]4(C)O.
What is the InChIKey of [(3R,4R,6S,8S,9R,10R,13S,14R)-3,4,6,9,14-pentahydroxy-5,5,9,14-tetramethyl-16-tetracyclo[11.2.1.01,10.04,8]hexadecanyl] benzoate?
The InChIKey is ILFZIIZVYOINKM-QIXGXPHLSA-N. The full InChI is InChI=1S/C27H38O7/c1-23(2)19(28)12-18-25(4,32)17-11-10-16-21(34-22(30)15-8-6-5-7-9-15)26(17,14-24(16,3)31)13-20(29)27(18,23)33/h5-9,16-21,28-29,31-33H,10-14H2,1-4H3/t16-,17-,18-,19-,20+,21?,24+,25+,26?,27-/m0/s1.
What are the key properties of [(3R,4R,6S,8S,9R,10R,13S,14R)-3,4,6,9,14-pentahydroxy-5,5,9,14-tetramethyl-16-tetracyclo[11.2.1.01,10.04,8]hexadecanyl] benzoate?
[(3R,4R,6S,8S,9R,10R,13S,14R)-3,4,6,9,14-pentahydroxy-5,5,9,14-tetramethyl-16-tetracyclo[11.2.1.01,10.04,8]hexadecanyl] benzoate has a molecular weight of 474.59 g/mol, XLogP of 2.03, 2 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R,6S,8S,9R,10R,13S,14R)-3,4,6,9,14-pentahydroxy-5,5,9,14-tetramethyl-16-tetracyclo[11.2.1.01,10.04,8]hexadecanyl] benzoate is sourced from PubChem (CID 3069511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).