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

C22H36O7 — CID 16758011

IUPAC[(4R,8S,9R,14R)-3,4,6,9,14-pentahydroxy-5,5,9,14-tetramethyl-16-tetracyclo[11.2.1.01,10.04,8]hexadecanyl] acetate
SMILESCC(=O)OC1C2CCC3C1(CC(O)[C@@]1(O)[C@@H](CC(O)C1(C)C)[C@]3(C)O)C[C@@]2(C)O
InChIInChI=1S/C22H36O7/c1-11(23)29-17-12-6-7-13-20(5,27)14-8-15(24)18(2,3)22(14,28)16(25)9-21(13,17)10-19(12,4)26/h12-17,24-28H,6-10H2,1-5H3/t12?,13?,14-,15?,16?,17?,19+,20+,21?,22-/m0/s1
InChIKeyNXCYBYJXCJWMRY-WTJPLQSMSA-N
MW412.52 g/mol
LogP0.74
Rot. Bonds1

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

[(4R,8S,9R,14R)-3,4,6,9,14-pentahydroxy-5,5,9,14-tetramethyl-16-tetracyclo[11.2.1.01,10.04,8]hexadecanyl] acetate (PubChem CID 16758011) has the molecular formula C22H36O7 and a molecular weight of 412.52 g/mol. Its IUPAC name is [(4R,8S,9R,14R)-3,4,6,9,14-pentahydroxy-5,5,9,14-tetramethyl-16-tetracyclo[11.2.1.01,10.04,8]hexadecanyl] acetate.

Molecular Properties

Compound Name[(4R,8S,9R,14R)-3,4,6,9,14-pentahydroxy-5,5,9,14-tetramethyl-16-tetracyclo[11.2.1.01,10.04,8]hexadecanyl] acetate
PubChem CID16758011
Molecular FormulaC22H36O7
Molecular Weight412.52 g/mol
Exact Mass412.25
IUPAC Name[(4R,8S,9R,14R)-3,4,6,9,14-pentahydroxy-5,5,9,14-tetramethyl-16-tetracyclo[11.2.1.01,10.04,8]hexadecanyl] acetate
SMILESCC(=O)OC1C2CCC3C1(CC(O)[C@@]1(O)[C@@H](CC(O)C1(C)C)[C@]3(C)O)C[C@@]2(C)O
InChIInChI=1S/C22H36O7/c1-11(23)29-17-12-6-7-13-20(5,27)14-8-15(24)18(2,3)22(14,28)16(25)9-21(13,17)10-19(12,4)26/h12-17,24-28H,6-10H2,1-5H3/t12?,13?,14-,15?,16?,17?,19+,20+,21?,22-/m0/s1
InChIKeyNXCYBYJXCJWMRY-WTJPLQSMSA-N
XLogP0.74
TPSA127.45 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.52
LogP ≤ 50.74
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of [(4R,8S,9R,14R)-3,4,6,9,14-pentahydroxy-5,5,9,14-tetramethyl-16-tetracyclo[11.2.1.01,10.04,8]hexadecanyl] acetate?
The IUPAC name of [(4R,8S,9R,14R)-3,4,6,9,14-pentahydroxy-5,5,9,14-tetramethyl-16-tetracyclo[11.2.1.01,10.04,8]hexadecanyl] acetate (CID 16758011) is [(4R,8S,9R,14R)-3,4,6,9,14-pentahydroxy-5,5,9,14-tetramethyl-16-tetracyclo[11.2.1.01,10.04,8]hexadecanyl] acetate.
What is the SMILES notation for [(4R,8S,9R,14R)-3,4,6,9,14-pentahydroxy-5,5,9,14-tetramethyl-16-tetracyclo[11.2.1.01,10.04,8]hexadecanyl] acetate?
The canonical SMILES for [(4R,8S,9R,14R)-3,4,6,9,14-pentahydroxy-5,5,9,14-tetramethyl-16-tetracyclo[11.2.1.01,10.04,8]hexadecanyl] acetate is CC(=O)OC1C2CCC3C1(CC(O)[C@@]1(O)[C@@H](CC(O)C1(C)C)[C@]3(C)O)C[C@@]2(C)O.
What is the InChIKey of [(4R,8S,9R,14R)-3,4,6,9,14-pentahydroxy-5,5,9,14-tetramethyl-16-tetracyclo[11.2.1.01,10.04,8]hexadecanyl] acetate?
The InChIKey is NXCYBYJXCJWMRY-WTJPLQSMSA-N. The full InChI is InChI=1S/C22H36O7/c1-11(23)29-17-12-6-7-13-20(5,27)14-8-15(24)18(2,3)22(14,28)16(25)9-21(13,17)10-19(12,4)26/h12-17,24-28H,6-10H2,1-5H3/t12?,13?,14-,15?,16?,17?,19+,20+,21?,22-/m0/s1.
What are the key properties of [(4R,8S,9R,14R)-3,4,6,9,14-pentahydroxy-5,5,9,14-tetramethyl-16-tetracyclo[11.2.1.01,10.04,8]hexadecanyl] acetate?
[(4R,8S,9R,14R)-3,4,6,9,14-pentahydroxy-5,5,9,14-tetramethyl-16-tetracyclo[11.2.1.01,10.04,8]hexadecanyl] acetate has a molecular weight of 412.52 g/mol, XLogP of 0.74, 1 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R,8S,9R,14R)-3,4,6,9,14-pentahydroxy-5,5,9,14-tetramethyl-16-tetracyclo[11.2.1.01,10.04,8]hexadecanyl] acetate is sourced from PubChem (CID 16758011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).