[(1S,3S,5R,11R,16S,19S)-9,10,19-trihydroxy-5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.17,16.01,8.05,17.09,14.014,18]icosan-3-yl] acetate

C23H31NO5 — CID 45105886

IUPAC[(1S,3S,5R,11R,16S,19S)-9,10,19-trihydroxy-5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.17,16.01,8.05,17.09,14.014,18]icosan-3-yl] acetate
SMILESC=C1CC23CC4CN5C[C@]6(C)C[C@H](OC(C)=O)C[C@@]7(C2C(O)[C@@H]1C(O)C3(O)C57)C46
InChIInChI=1S/C23H31NO5/c1-10-4-21-5-12-8-24-9-20(3)6-13(29-11(2)25)7-22(16(12)20)17(21)15(26)14(10)18(27)23(21,28)19(22)24/h12-19,26-28H,1,4-9H2,2-3H3/t12?,13-,14+,15?,16?,17?,18?,19?,20-,21?,22-,23?/m0/s1
InChIKeyMKBDARIDQJIABU-GFWJTCAISA-N
MW401.50 g/mol
LogP0.70
Rot. Bonds1

About [(1S,3S,5R,11R,16S,19S)-9,10,19-trihydroxy-5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.17,16.01,8.05,17.09,14.014,18]icosan-3-yl] acetate

[(1S,3S,5R,11R,16S,19S)-9,10,19-trihydroxy-5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.17,16.01,8.05,17.09,14.014,18]icosan-3-yl] acetate (PubChem CID 45105886) has the molecular formula C23H31NO5 and a molecular weight of 401.50 g/mol. Its IUPAC name is [(1S,3S,5R,11R,16S,19S)-9,10,19-trihydroxy-5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.17,16.01,8.05,17.09,14.014,18]icosan-3-yl] acetate.

Molecular Properties

Compound Name[(1S,3S,5R,11R,16S,19S)-9,10,19-trihydroxy-5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.17,16.01,8.05,17.09,14.014,18]icosan-3-yl] acetate
PubChem CID45105886
Molecular FormulaC23H31NO5
Molecular Weight401.50 g/mol
Exact Mass401.22
IUPAC Name[(1S,3S,5R,11R,16S,19S)-9,10,19-trihydroxy-5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.17,16.01,8.05,17.09,14.014,18]icosan-3-yl] acetate
SMILESC=C1CC23CC4CN5C[C@]6(C)C[C@H](OC(C)=O)C[C@@]7(C2C(O)[C@@H]1C(O)C3(O)C57)C46
InChIInChI=1S/C23H31NO5/c1-10-4-21-5-12-8-24-9-20(3)6-13(29-11(2)25)7-22(16(12)20)17(21)15(26)14(10)18(27)23(21,28)19(22)24/h12-19,26-28H,1,4-9H2,2-3H3/t12?,13-,14+,15?,16?,17?,18?,19?,20-,21?,22-,23?/m0/s1
InChIKeyMKBDARIDQJIABU-GFWJTCAISA-N
XLogP0.70
TPSA90.23 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.50
LogP ≤ 50.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(1S,3S,5R,11R,16S,19S)-9,10,19-trihydroxy-5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.17,16.01,8.05,17.09,14.014,18]icosan-3-yl] acetate with MolForge

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Related Compounds

[(1R,3R,5R,8S,9S,10R,11S,14R,16S,17S,18S,19S)-9,10,19-trihydroxy-5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.01,8.05,17.07,16.09,14.014,18]nonadecan-3-yl] acetate
CID 124524894
(10-acetyloxy-9,19-dihydroxy-5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.01,8.05,17.07,16.09,14.014,18]nonadecan-3-yl) 2-methylpropanoate
CID 14659439
[(1S,3S,8S,9R,10R,11R,14R,16S,17R,18S,19R)-9,10,19-trihydroxy-5-methyl-12-methylidene-7-azoniaheptacyclo[9.6.2.01,8.05,17.07,16.09,14.014,18]nonadecan-3-yl] acetate
CID 11947323
(4,10-diacetyloxy-9,19-dihydroxy-5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.01,8.05,17.07,16.09,14.014,18]nonadecan-3-yl) 2-methylbutanoate
CID 163104739
[(1R,5S,8R,9S,10R,11R,14R,16R,17R,18R,19R)-16,19-dihydroxy-5-methyl-12-methylidene-3-oxo-7-azaheptacyclo[9.6.2.01,8.05,17.07,16.09,14.014,18]nonadecan-10-yl] acetate
CID 163106408
(3-hydroxy-3,5,5-trimethylcyclohexyl) acetate
CID 143263923
(5,7-dimethyl-12-methylidene-10,15,16-trioxo-7-azahexacyclo[9.6.2.01,8.05,17.09,14.014,18]nonadecan-3-yl) acetate
CID 75072113
[(1S,3S,4S,5S,7S,9S,12R,13S,14R,15R,16S,17R)-3-acetyloxy-4,7-dihydroxy-9,11-dimethyl-16-[(E)-2-methylbut-2-enoyl]oxy-19-methylidene-11-azahexacyclo[12.3.2.01,13.04,9.05,12.05,17]nonadecan-15-yl] (E)-2-methylbut-2-enoate
CID 177421603
[(1R,3S,8R,9R,11S,14R,16R)-16-hydroxy-5,7-dimethyl-12-methylidene-10-oxo-7-azoniaheptacyclo[9.6.2.01,8.05,17.07,16.09,14.014,18]nonadecan-3-yl] acetate
CID 146031412
[(3aR,4S,6R,8aS)-4-hydroxy-2,2-dimethyl-8-methylidene-1,3,3a,4,5,6,7,8a-octahydroazulen-6-yl] acetate
CID 10753330
[(1R,3R,4S,5S,8S,9R,11R,14R,16S,17R,18R,19R)-4-acetyloxy-9,10,18,19-tetrahydroxy-5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.01,8.05,17.07,16.09,14.014,18]nonadecan-3-yl] 2-methylbutanoate
CID 102066388
1,2,2,4,6,6-hexamethylpiperidine;(1,2,2,6,6-pentamethylpiperidin-4-yl) acetate
CID 158360818

Frequently Asked Questions

What is the IUPAC name of [(1S,3S,5R,11R,16S,19S)-9,10,19-trihydroxy-5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.17,16.01,8.05,17.09,14.014,18]icosan-3-yl] acetate?
The IUPAC name of [(1S,3S,5R,11R,16S,19S)-9,10,19-trihydroxy-5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.17,16.01,8.05,17.09,14.014,18]icosan-3-yl] acetate (CID 45105886) is [(1S,3S,5R,11R,16S,19S)-9,10,19-trihydroxy-5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.17,16.01,8.05,17.09,14.014,18]icosan-3-yl] acetate.
What is the SMILES notation for [(1S,3S,5R,11R,16S,19S)-9,10,19-trihydroxy-5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.17,16.01,8.05,17.09,14.014,18]icosan-3-yl] acetate?
The canonical SMILES for [(1S,3S,5R,11R,16S,19S)-9,10,19-trihydroxy-5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.17,16.01,8.05,17.09,14.014,18]icosan-3-yl] acetate is C=C1CC23CC4CN5C[C@]6(C)C[C@H](OC(C)=O)C[C@@]7(C2C(O)[C@@H]1C(O)C3(O)C57)C46.
What is the InChIKey of [(1S,3S,5R,11R,16S,19S)-9,10,19-trihydroxy-5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.17,16.01,8.05,17.09,14.014,18]icosan-3-yl] acetate?
The InChIKey is MKBDARIDQJIABU-GFWJTCAISA-N. The full InChI is InChI=1S/C23H31NO5/c1-10-4-21-5-12-8-24-9-20(3)6-13(29-11(2)25)7-22(16(12)20)17(21)15(26)14(10)18(27)23(21,28)19(22)24/h12-19,26-28H,1,4-9H2,2-3H3/t12?,13-,14+,15?,16?,17?,18?,19?,20-,21?,22-,23?/m0/s1.
What are the key properties of [(1S,3S,5R,11R,16S,19S)-9,10,19-trihydroxy-5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.17,16.01,8.05,17.09,14.014,18]icosan-3-yl] acetate?
[(1S,3S,5R,11R,16S,19S)-9,10,19-trihydroxy-5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.17,16.01,8.05,17.09,14.014,18]icosan-3-yl] acetate has a molecular weight of 401.50 g/mol, XLogP of 0.70, 1 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3S,5R,11R,16S,19S)-9,10,19-trihydroxy-5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.17,16.01,8.05,17.09,14.014,18]icosan-3-yl] acetate is sourced from PubChem (CID 45105886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).