(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

C23H36N2O3 — CID 44578007

IUPAC(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
SMILESC[C@]12CC/C(=N/OCCCCN)C[C@@H]1C(=O)C[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIInChI=1S/C23H36N2O3/c1-22-9-7-15(25-28-12-4-3-11-24)13-19(22)20(26)14-16-17-5-6-21(27)23(17,2)10-8-18(16)22/h16-19H,3-14,24H2,1-2H3/b25-15-/t16-,17-,18-,19+,22+,23-/m0/s1
InChIKeyNBYSGIGQLIUXIR-YDWIEKPSSA-N
MW388.55 g/mol
LogP3.89
Rot. Bonds5

About (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

(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 (PubChem CID 44578007) has the molecular formula C23H36N2O3 and a molecular weight of 388.55 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID44578007
Molecular FormulaC23H36N2O3
Molecular Weight388.55 g/mol
Exact Mass388.27
IUPAC Name(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
SMILESC[C@]12CC/C(=N/OCCCCN)C[C@@H]1C(=O)C[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIInChI=1S/C23H36N2O3/c1-22-9-7-15(25-28-12-4-3-11-24)13-19(22)20(26)14-16-17-5-6-21(27)23(17,2)10-8-18(16)22/h16-19H,3-14,24H2,1-2H3/b25-15-/t16-,17-,18-,19+,22+,23-/m0/s1
InChIKeyNBYSGIGQLIUXIR-YDWIEKPSSA-N
XLogP3.89
TPSA81.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.55
LogP ≤ 53.89
H-Bond Donors ≤ 51
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 (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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(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
2-[2-[(E)-[(5S,8R,9S,10R,13S,14S)-10,13-dimethyl-6,17-dioxo-1,2,4,5,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-ylidene]amino]oxyethyl]guanidine
CID 24951175
(3Z,5S,8R,9S,10R,13S,14S)-3-[(2S)-2-aminopropoxy]imino-10,13-dimethyl-1,2,4,5,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-6,17-dione
CID 44577933
(2E)-2-[(10R,13S)-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]acetonitrile
CID 87709806
(3E,5S,8R,9S,10R,13S,14S)-10,13-dimethyl-3-[[(2S)-pyrrolidin-2-yl]methoxyimino]-1,2,4,5,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-6,17-dione;hydrochloride
CID 24951014
(3E,5R,8R,9S,10R,13S,14S,17S)-3-(2-aminoethoxyimino)-17-hydroxy-10,13-dimethyl-2,4,5,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-one
CID 11035839
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
(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
(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
(3E,5S,8R,9S,10R,13S,14S)-10,13-dimethyl-3-[(3R)-pyrrolidin-3-yl]oxyimino-1,2,4,5,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-6,17-dione;hydrochloride
CID 24951330
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@]12CC/C(=N/OCCCCN)C[C@@H]1C(=O)C[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12.
What is the InChIKey of (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?
The InChIKey is NBYSGIGQLIUXIR-YDWIEKPSSA-N. The full InChI is InChI=1S/C23H36N2O3/c1-22-9-7-15(25-28-12-4-3-11-24)13-19(22)20(26)14-16-17-5-6-21(27)23(17,2)10-8-18(16)22/h16-19H,3-14,24H2,1-2H3/b25-15-/t16-,17-,18-,19+,22+,23-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 388.55 g/mol, XLogP of 3.89, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 44578007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).