(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

C23H37N3O3 — CID 24877551

IUPAC(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
SMILESCNCCCO/N=C1/CC[C@@]2(C)C(CC(=O)N[C@@H]3[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]32)C1
InChIInChI=1S/C23H37N3O3/c1-22-9-7-16(26-29-12-4-11-24-3)13-15(22)14-20(28)25-21-17-5-6-19(27)23(17,2)10-8-18(21)22/h15,17-18,21,24H,4-14H2,1-3H3,(H,25,28)/b26-16-/t15?,17-,18-,21-,22-,23-/m0/s1
InChIKeyWOLYKXOWYSHSGO-AZCRXEBJSA-N
MW403.57 g/mol
LogP3.06
Rot. Bonds5

About (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

(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 (PubChem CID 24877551) has the molecular formula C23H37N3O3 and a molecular weight of 403.57 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID24877551
Molecular FormulaC23H37N3O3
Molecular Weight403.57 g/mol
Exact Mass403.28
IUPAC Name(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
SMILESCNCCCO/N=C1/CC[C@@]2(C)C(CC(=O)N[C@@H]3[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]32)C1
InChIInChI=1S/C23H37N3O3/c1-22-9-7-16(26-29-12-4-11-24-3)13-15(22)14-20(28)25-21-17-5-6-19(27)23(17,2)10-8-18(21)22/h15,17-18,21,24H,4-14H2,1-3H3,(H,25,28)/b26-16-/t15?,17-,18-,21-,22-,23-/m0/s1
InChIKeyWOLYKXOWYSHSGO-AZCRXEBJSA-N
XLogP3.06
TPSA79.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.57
LogP ≤ 53.06
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 (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 with MolForge

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Related Compounds

(3E,5S,6E,8R,9S,10R,13S,14S)-6-hydroxyimino-10,13-dimethyl-3-[3-(methylamino)propoxyimino]-1,2,4,5,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one;hydrochloride
CID 46906425
(6S,8R,9S,10R,13S,14S)-10,13-dimethyl-3-[3-(methylamino)propoxyimino]-17-oxo-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-6-carboxamide;hydrochloride
CID 87709565
(3E,8R,9S,10R,13S,14S)-4,4,10,13-tetramethyl-3-[3-(methylamino)propoxyimino]-2,5,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-6,17-dione
CID 25261112
(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
(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
(5S,6S,8R,9S,10R,13S,14S)-5-hydroxy-6,10,13-trimethyl-3-[3-(methylamino)propoxyimino]-1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
CID 87709567
(3Z,5S,8R,9S,10R,13S,14S)-3-(4-aminobutoxyimino)-10,13-dimethyl-1,2,4,5,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-6,17-dione
CID 44578007
(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
(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
(3E,4S,8R,9S,10R,13S,14S)-4-ethyl-10,13-dimethyl-3-[2-(methylamino)ethoxyimino]-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
CID 25261273
methyl (2E)-2-[(3E,5R,8R,9S,10R,13S,14S)-3-(2-aminoethoxyimino)-10,13-dimethyl-17-oxo-1,2,4,5,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-6-ylidene]acetate;hydrochloride
CID 46906586

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CNCCCO/N=C1/CC[C@@]2(C)C(CC(=O)N[C@@H]3[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]32)C1.
What is the InChIKey of (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?
The InChIKey is WOLYKXOWYSHSGO-AZCRXEBJSA-N. The full InChI is InChI=1S/C23H37N3O3/c1-22-9-7-16(26-29-12-4-11-24-3)13-15(22)14-20(28)25-21-17-5-6-19(27)23(17,2)10-8-18(21)22/h15,17-18,21,24H,4-14H2,1-3H3,(H,25,28)/b26-16-/t15?,17-,18-,21-,22-,23-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 403.57 g/mol, XLogP of 3.06, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 24877551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).