[(3Z,10S,13S)-10,13-dimethyl-3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethoxyimino]-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ylidene]oxidanium

C24H36N3O3+ — CID 172989533

IUPAC[(3Z,10S,13S)-10,13-dimethyl-3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethoxyimino]-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ylidene]oxidanium
SMILES[H]/[O+]=C1\CCC2C3CCC4C/C(=N\OCCc5nc(C)no5)CC[C@]4(C)C3CC[C@]12C
InChIInChI=1S/C24H35N3O3/c1-15-25-22(30-26-15)10-13-29-27-17-8-11-23(2)16(14-17)4-5-18-19-6-7-21(28)24(19,3)12-9-20(18)23/h16,18-20H,4-14H2,1-3H3/p+1/b27-17-/t16?,18?,19?,20?,23-,24-/m0/s1
InChIKeyCGAHJDDOZMJZRA-PEGLUCKNSA-O
MW414.57 g/mol
LogP4.88
Rot. Bonds4

About [(3Z,10S,13S)-10,13-dimethyl-3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethoxyimino]-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ylidene]oxidanium

[(3Z,10S,13S)-10,13-dimethyl-3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethoxyimino]-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ylidene]oxidanium (PubChem CID 172989533) has the molecular formula C24H36N3O3+ and a molecular weight of 414.57 g/mol. Its IUPAC name is [(3Z,10S,13S)-10,13-dimethyl-3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethoxyimino]-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ylidene]oxidanium.

Molecular Properties

Compound Name[(3Z,10S,13S)-10,13-dimethyl-3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethoxyimino]-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ylidene]oxidanium
PubChem CID172989533
Molecular FormulaC24H36N3O3+
Molecular Weight414.57 g/mol
Exact Mass414.28
IUPAC Name[(3Z,10S,13S)-10,13-dimethyl-3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethoxyimino]-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ylidene]oxidanium
SMILES[H]/[O+]=C1\CCC2C3CCC4C/C(=N\OCCc5nc(C)no5)CC[C@]4(C)C3CC[C@]12C
InChIInChI=1S/C24H35N3O3/c1-15-25-22(30-26-15)10-13-29-27-17-8-11-23(2)16(14-17)4-5-18-19-6-7-21(28)24(19,3)12-9-20(18)23/h16,18-20H,4-14H2,1-3H3/p+1/b27-17-/t16?,18?,19?,20?,23-,24-/m0/s1
InChIKeyCGAHJDDOZMJZRA-PEGLUCKNSA-O
XLogP4.88
TPSA81.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.57
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(3Z,10S,13S)-10,13-dimethyl-3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethoxyimino]-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ylidene]oxidanium 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

(10S,13S,17S)-10,13-dimethyl-3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethoxyimino]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-ol
CID 123438702
3-[2-[3-[(dimethylamino)methyl]-1,2,4-oxadiazol-5-yl]ethoxyimino]-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-ol
CID 123564680
(9S)-3-[2-[3-[(dimethylamino)methyl]-1,2,4-oxadiazol-5-yl]ethoxyimino]-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-ol
CID 88898139
(10S,13S)-3-[2-[5-(aminomethyl)-1,2-oxazol-3-yl]ethoxyimino]-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
CID 123989211
(10S,13S)-10,13-dimethyl-3-[2-(2-methyl-1,3-oxazol-5-yl)ethoxyimino]-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
CID 123146700
(10R,13S)-10,13-dimethyl-3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethoxyimino]-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-one
CID 123865195
1-[5-[2-[[(10S,13S)-10,13-dimethyl-17-methylidene-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]oxyethyl]-1,3-oxazol-2-yl]-N,N-dimethylmethanamine
CID 158213077
(3Z,10S,13S,17R)-3-(2-aminoethoxyimino)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-ol
CID 51030676
(3Z,10S,13S)-10,13-dimethyl-3-[(3S)-1-methylpyrrolidin-3-yl]oxyimino-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
CID 88898381
N-[(3E,5S,10S,13S)-3-hydroxyimino-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ylidene]hydroxylamine
CID 172916707
(5S,10S,13R,17S)-17-ethyl-N-methoxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-imine
CID 91750578
3-[3-(2-amino-2-methylpropoxy)propylimino]-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
CID 123912965

Frequently Asked Questions

What is the IUPAC name of [(3Z,10S,13S)-10,13-dimethyl-3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethoxyimino]-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ylidene]oxidanium?
The IUPAC name of [(3Z,10S,13S)-10,13-dimethyl-3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethoxyimino]-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ylidene]oxidanium (CID 172989533) is [(3Z,10S,13S)-10,13-dimethyl-3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethoxyimino]-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ylidene]oxidanium.
What is the SMILES notation for [(3Z,10S,13S)-10,13-dimethyl-3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethoxyimino]-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ylidene]oxidanium?
The canonical SMILES for [(3Z,10S,13S)-10,13-dimethyl-3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethoxyimino]-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ylidene]oxidanium is [H]/[O+]=C1\CCC2C3CCC4C/C(=N\OCCc5nc(C)no5)CC[C@]4(C)C3CC[C@]12C.
What is the InChIKey of [(3Z,10S,13S)-10,13-dimethyl-3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethoxyimino]-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ylidene]oxidanium?
The InChIKey is CGAHJDDOZMJZRA-PEGLUCKNSA-O. The full InChI is InChI=1S/C24H35N3O3/c1-15-25-22(30-26-15)10-13-29-27-17-8-11-23(2)16(14-17)4-5-18-19-6-7-21(28)24(19,3)12-9-20(18)23/h16,18-20H,4-14H2,1-3H3/p+1/b27-17-/t16?,18?,19?,20?,23-,24-/m0/s1.
What are the key properties of [(3Z,10S,13S)-10,13-dimethyl-3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethoxyimino]-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ylidene]oxidanium?
[(3Z,10S,13S)-10,13-dimethyl-3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethoxyimino]-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ylidene]oxidanium has a molecular weight of 414.57 g/mol, XLogP of 4.88, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3Z,10S,13S)-10,13-dimethyl-3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethoxyimino]-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ylidene]oxidanium is sourced from PubChem (CID 172989533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).