(1S,2R,5Z,11R,12S,16S)-5-(2-aminoethoxyimino)-2,16-dimethyl-9-azatetracyclo[9.7.0.02,7.012,16]octadecane-10,15-dione

C21H33N3O3 — CID 24878012

IUPAC(1S,2R,5Z,11R,12S,16S)-5-(2-aminoethoxyimino)-2,16-dimethyl-9-azatetracyclo[9.7.0.02,7.012,16]octadecane-10,15-dione
SMILESC[C@]12CC/C(=N/OCCN)CC1CNC(=O)[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIInChI=1S/C21H33N3O3/c1-20-7-5-14(24-27-10-9-22)11-13(20)12-23-19(26)18-15-3-4-17(25)21(15,2)8-6-16(18)20/h13,15-16,18H,3-12,22H2,1-2H3,(H,23,26)/b24-14-/t13?,15-,16-,18-,20-,21-/m0/s1
InChIKeyOAIWIIOOFAYOMD-GVMCLSOWSA-N
MW375.51 g/mol
LogP2.27
Rot. Bonds3

About (1S,2R,5Z,11R,12S,16S)-5-(2-aminoethoxyimino)-2,16-dimethyl-9-azatetracyclo[9.7.0.02,7.012,16]octadecane-10,15-dione

(1S,2R,5Z,11R,12S,16S)-5-(2-aminoethoxyimino)-2,16-dimethyl-9-azatetracyclo[9.7.0.02,7.012,16]octadecane-10,15-dione (PubChem CID 24878012) has the molecular formula C21H33N3O3 and a molecular weight of 375.51 g/mol. Its IUPAC name is (1S,2R,5Z,11R,12S,16S)-5-(2-aminoethoxyimino)-2,16-dimethyl-9-azatetracyclo[9.7.0.02,7.012,16]octadecane-10,15-dione.

Molecular Properties

Compound Name(1S,2R,5Z,11R,12S,16S)-5-(2-aminoethoxyimino)-2,16-dimethyl-9-azatetracyclo[9.7.0.02,7.012,16]octadecane-10,15-dione
PubChem CID24878012
Molecular FormulaC21H33N3O3
Molecular Weight375.51 g/mol
Exact Mass375.25
IUPAC Name(1S,2R,5Z,11R,12S,16S)-5-(2-aminoethoxyimino)-2,16-dimethyl-9-azatetracyclo[9.7.0.02,7.012,16]octadecane-10,15-dione
SMILESC[C@]12CC/C(=N/OCCN)CC1CNC(=O)[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIInChI=1S/C21H33N3O3/c1-20-7-5-14(24-27-10-9-22)11-13(20)12-23-19(26)18-15-3-4-17(25)21(15,2)8-6-16(18)20/h13,15-16,18H,3-12,22H2,1-2H3,(H,23,26)/b24-14-/t13?,15-,16-,18-,20-,21-/m0/s1
InChIKeyOAIWIIOOFAYOMD-GVMCLSOWSA-N
XLogP2.27
TPSA93.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.51
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (1S,2R,5Z,11R,12S,16S)-5-(2-aminoethoxyimino)-2,16-dimethyl-9-azatetracyclo[9.7.0.02,7.012,16]octadecane-10,15-dione with MolForge

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Related Compounds

(3aS,3bR,9aR,9bR,11aS)-7-(2-aminoethoxyimino)-9a,11a-dimethyl-2,3,3a,3b,5,5a,6,8,9,9b,10,11-dodecahydrocyclopenta[i]phenanthridine-1,4-dione
CID 173030984
(3aS,3bR,5aR,9aR,9bS,11aS)-7-(2-aminoethoxyimino)-9a,11a-dimethyl-3,3a,3b,5a,6,8,9,9b,10,11-decahydro-2H-indeno[4,5-c]chromene-1,4-dione
CID 87200778
(1S,2S,5Z,11R,12S,16S)-5-(2-aminoethoxyimino)-2,16-dimethyltetracyclo[9.7.0.02,7.012,16]octadecan-15-one;hydrochloride
CID 24878009
(3aS,3bR,9aR,9bR,11aS)-7-(2-aminoethoxyimino)-9a,11a-dimethyl-3,3a,3b,5a,6,8,9,9b,10,11-decahydro-2H-indeno[4,5-c]chromene-1,4-dione;hydrochloride
CID 173030990
(8R,9R,10R,13S,14S)-3-(2-aminoethoxyimino)-10,13-dimethyl-1,2,4,5,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-6,17-dione
CID 91424631
(5S,8R,9S,10R,13S,14S)-3-(2-aminoethoxyimino)-10,13-dimethyl-1,2,4,5,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-6,17-dione
CID 71717200
(6S,7S,8R,9S,10R,13S,14S)-3-(2-aminoethoxyimino)-7-hydroxy-6-(hydroxymethyl)-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
CID 87709852
(3Z,6S,7S,8R,9S,10R,13S,14S)-3-(2-aminoethoxyimino)-7-hydroxy-6-(hydroxymethyl)-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
CID 87709851
(3Z,6S,8R,9S,10R,13S,14S)-3-(2-aminoethoxyimino)-6-ethynyl-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
CID 87726353
(3Z,6R,8R,9S,10S,13S,14S)-3-(2-aminoethoxyimino)-6-(2-hydroxyethyl)-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
CID 87725365
(1R,2S,5Z,11R,12R,16S)-2,16-dimethyl-5-[3-(methylamino)propoxyimino]-10-azatetracyclo[9.7.0.02,7.012,16]octadecane-9,15-dione
CID 24877551
methyl (8R,9R,10R,13S,14S)-3-(2-aminoethoxyimino)-10,13-dimethyl-17-oxo-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-6-carboxylate
CID 173142135

Frequently Asked Questions

What is the IUPAC name of (1S,2R,5Z,11R,12S,16S)-5-(2-aminoethoxyimino)-2,16-dimethyl-9-azatetracyclo[9.7.0.02,7.012,16]octadecane-10,15-dione?
The IUPAC name of (1S,2R,5Z,11R,12S,16S)-5-(2-aminoethoxyimino)-2,16-dimethyl-9-azatetracyclo[9.7.0.02,7.012,16]octadecane-10,15-dione (CID 24878012) is (1S,2R,5Z,11R,12S,16S)-5-(2-aminoethoxyimino)-2,16-dimethyl-9-azatetracyclo[9.7.0.02,7.012,16]octadecane-10,15-dione.
What is the SMILES notation for (1S,2R,5Z,11R,12S,16S)-5-(2-aminoethoxyimino)-2,16-dimethyl-9-azatetracyclo[9.7.0.02,7.012,16]octadecane-10,15-dione?
The canonical SMILES for (1S,2R,5Z,11R,12S,16S)-5-(2-aminoethoxyimino)-2,16-dimethyl-9-azatetracyclo[9.7.0.02,7.012,16]octadecane-10,15-dione is C[C@]12CC/C(=N/OCCN)CC1CNC(=O)[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12.
What is the InChIKey of (1S,2R,5Z,11R,12S,16S)-5-(2-aminoethoxyimino)-2,16-dimethyl-9-azatetracyclo[9.7.0.02,7.012,16]octadecane-10,15-dione?
The InChIKey is OAIWIIOOFAYOMD-GVMCLSOWSA-N. The full InChI is InChI=1S/C21H33N3O3/c1-20-7-5-14(24-27-10-9-22)11-13(20)12-23-19(26)18-15-3-4-17(25)21(15,2)8-6-16(18)20/h13,15-16,18H,3-12,22H2,1-2H3,(H,23,26)/b24-14-/t13?,15-,16-,18-,20-,21-/m0/s1.
What are the key properties of (1S,2R,5Z,11R,12S,16S)-5-(2-aminoethoxyimino)-2,16-dimethyl-9-azatetracyclo[9.7.0.02,7.012,16]octadecane-10,15-dione?
(1S,2R,5Z,11R,12S,16S)-5-(2-aminoethoxyimino)-2,16-dimethyl-9-azatetracyclo[9.7.0.02,7.012,16]octadecane-10,15-dione has a molecular weight of 375.51 g/mol, XLogP of 2.27, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,5Z,11R,12S,16S)-5-(2-aminoethoxyimino)-2,16-dimethyl-9-azatetracyclo[9.7.0.02,7.012,16]octadecane-10,15-dione is sourced from PubChem (CID 24878012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).