(2S,6S,9R)-2,9-dihydroxy-4-methyl-13-azoniatetracyclo[7.7.0.01,6.02,13]hexadecan-8-one

C16H26NO3+ — CID 135024516

IUPAC(2S,6S,9R)-2,9-dihydroxy-4-methyl-13-azoniatetracyclo[7.7.0.01,6.02,13]hexadecan-8-one
SMILESCC1C[C@H]2CC(=O)[C@@]3(O)CCC[NH+]4CCCC23[C@@]4(O)C1
InChIInChI=1S/C16H25NO3/c1-11-8-12-9-13(18)15(19)5-3-7-17-6-2-4-14(12,15)16(17,20)10-11/h11-12,19-20H,2-10H2,1H3/p+1/t11?,12-,14?,15-,16-/m0/s1
InChIKeyPBTGBPAHHPAEDR-XGLNBEOJSA-O
MW280.39 g/mol
LogP-0.12
Rot. Bonds

About (2S,6S,9R)-2,9-dihydroxy-4-methyl-13-azoniatetracyclo[7.7.0.01,6.02,13]hexadecan-8-one

(2S,6S,9R)-2,9-dihydroxy-4-methyl-13-azoniatetracyclo[7.7.0.01,6.02,13]hexadecan-8-one (PubChem CID 135024516) has the molecular formula C16H26NO3+ and a molecular weight of 280.39 g/mol. Its IUPAC name is (2S,6S,9R)-2,9-dihydroxy-4-methyl-13-azoniatetracyclo[7.7.0.01,6.02,13]hexadecan-8-one.

Molecular Properties

Compound Name(2S,6S,9R)-2,9-dihydroxy-4-methyl-13-azoniatetracyclo[7.7.0.01,6.02,13]hexadecan-8-one
PubChem CID135024516
Molecular FormulaC16H26NO3+
Molecular Weight280.39 g/mol
Exact Mass280.19
IUPAC Name(2S,6S,9R)-2,9-dihydroxy-4-methyl-13-azoniatetracyclo[7.7.0.01,6.02,13]hexadecan-8-one
SMILESCC1C[C@H]2CC(=O)[C@@]3(O)CCC[NH+]4CCCC23[C@@]4(O)C1
InChIInChI=1S/C16H25NO3/c1-11-8-12-9-13(18)15(19)5-3-7-17-6-2-4-14(12,15)16(17,20)10-11/h11-12,19-20H,2-10H2,1H3/p+1/t11?,12-,14?,15-,16-/m0/s1
InChIKeyPBTGBPAHHPAEDR-XGLNBEOJSA-O
XLogP-0.12
TPSA61.97 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.39
LogP ≤ 5-0.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S,6S,9R)-2,9-dihydroxy-4-methyl-13-azoniatetracyclo[7.7.0.01,6.02,13]hexadecan-8-one?
The IUPAC name of (2S,6S,9R)-2,9-dihydroxy-4-methyl-13-azoniatetracyclo[7.7.0.01,6.02,13]hexadecan-8-one (CID 135024516) is (2S,6S,9R)-2,9-dihydroxy-4-methyl-13-azoniatetracyclo[7.7.0.01,6.02,13]hexadecan-8-one.
What is the SMILES notation for (2S,6S,9R)-2,9-dihydroxy-4-methyl-13-azoniatetracyclo[7.7.0.01,6.02,13]hexadecan-8-one?
The canonical SMILES for (2S,6S,9R)-2,9-dihydroxy-4-methyl-13-azoniatetracyclo[7.7.0.01,6.02,13]hexadecan-8-one is CC1C[C@H]2CC(=O)[C@@]3(O)CCC[NH+]4CCCC23[C@@]4(O)C1.
What is the InChIKey of (2S,6S,9R)-2,9-dihydroxy-4-methyl-13-azoniatetracyclo[7.7.0.01,6.02,13]hexadecan-8-one?
The InChIKey is PBTGBPAHHPAEDR-XGLNBEOJSA-O. The full InChI is InChI=1S/C16H25NO3/c1-11-8-12-9-13(18)15(19)5-3-7-17-6-2-4-14(12,15)16(17,20)10-11/h11-12,19-20H,2-10H2,1H3/p+1/t11?,12-,14?,15-,16-/m0/s1.
What are the key properties of (2S,6S,9R)-2,9-dihydroxy-4-methyl-13-azoniatetracyclo[7.7.0.01,6.02,13]hexadecan-8-one?
(2S,6S,9R)-2,9-dihydroxy-4-methyl-13-azoniatetracyclo[7.7.0.01,6.02,13]hexadecan-8-one has a molecular weight of 280.39 g/mol, XLogP of -0.12, 0 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,6S,9R)-2,9-dihydroxy-4-methyl-13-azoniatetracyclo[7.7.0.01,6.02,13]hexadecan-8-one is sourced from PubChem (CID 135024516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).