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

C28H43N3O2 — CID 158213077

IUPAC1-[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
SMILESC=C1CCC2C3CCC4CC(=NOCCc5cnc(CN(C)C)o5)CC[C@]4(C)C3CC[C@]12C
InChIInChI=1S/C28H43N3O2/c1-19-6-9-24-23-8-7-20-16-21(10-13-28(20,3)25(23)11-14-27(19,24)2)30-32-15-12-22-17-29-26(33-22)18-31(4)5/h17,20,23-25H,1,6-16,18H2,2-5H3/t20?,23?,24?,25?,27-,28+/m1/s1
InChIKeyGCHULFWJLMYXJU-RXJVMFENSA-N
MW453.67 g/mol
LogP6.25
Rot. Bonds6

About 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

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 (PubChem CID 158213077) has the molecular formula C28H43N3O2 and a molecular weight of 453.67 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[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
PubChem CID158213077
Molecular FormulaC28H43N3O2
Molecular Weight453.67 g/mol
Exact Mass453.34
IUPAC Name1-[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
SMILESC=C1CCC2C3CCC4CC(=NOCCc5cnc(CN(C)C)o5)CC[C@]4(C)C3CC[C@]12C
InChIInChI=1S/C28H43N3O2/c1-19-6-9-24-23-8-7-20-16-21(10-13-28(20,3)25(23)11-14-27(19,24)2)30-32-15-12-22-17-29-26(33-22)18-31(4)5/h17,20,23-25H,1,6-16,18H2,2-5H3/t20?,23?,24?,25?,27-,28+/m1/s1
InChIKeyGCHULFWJLMYXJU-RXJVMFENSA-N
XLogP6.25
TPSA50.86 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.67
LogP ≤ 56.25
H-Bond Donors ≤ 50
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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

1-[2-[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-5-yl]-N,N-dimethylmethanamine
CID 160862719
(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)-3-[2-[2-[(dimethylamino)methyl]-1,3-oxazol-5-yl]ethoxyimino]-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-one
CID 123772849
(10S,13S,17S)-10,13-dimethyl-3-[2-(5-methyl-1,3-oxazol-2-yl)ethoxyimino]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-ol
CID 123577682
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
[2-[2-[[(10R,13S)-10,13-dimethyl-17-methylidene-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]oxyethyl]-1,3-oxazol-5-yl]methanamine
CID 88916149
[(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
N,N-dimethyl-1-[2-[2-[[(10R,13R,17S)-10,13,17-trimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ylidene]amino]oxyethyl]-1,3-oxazol-5-yl]methanamine
CID 159059214
(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
(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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=C1CCC2C3CCC4CC(=NOCCc5cnc(CN(C)C)o5)CC[C@]4(C)C3CC[C@]12C.
What is the InChIKey of 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?
The InChIKey is GCHULFWJLMYXJU-RXJVMFENSA-N. The full InChI is InChI=1S/C28H43N3O2/c1-19-6-9-24-23-8-7-20-16-21(10-13-28(20,3)25(23)11-14-27(19,24)2)30-32-15-12-22-17-29-26(33-22)18-31(4)5/h17,20,23-25H,1,6-16,18H2,2-5H3/t20?,23?,24?,25?,27-,28+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 453.67 g/mol, XLogP of 6.25, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 158213077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).