methanamine;3-[(6S,9S)-5,8,9-triamino-6-ethyl-10,13-dimethyl-1,2,3,4,6,7,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]propanal

C25H48N4O — CID 145358549

IUPACmethanamine;3-[(6S,9S)-5,8,9-triamino-6-ethyl-10,13-dimethyl-1,2,3,4,6,7,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]propanal
SMILESCC[C@H]1CC2(N)C3CCC(CCC=O)C3(C)CC[C@]2(N)C2(C)CCCCC12N.CN
InChIInChI=1S/C24H43N3O.CH5N/c1-4-17-16-23(26)19-10-9-18(8-7-15-28)20(19,2)13-14-24(23,27)21(3)11-5-6-12-22(17,21)25;1-2/h15,17-19H,4-14,16,25-27H2,1-3H3;2H2,1H3/t17-,18?,19?,20?,21?,22?,23?,24-;/m0./s1
InChIKeyJDYNEUCAWNHBPC-LEMQXEQLSA-N
MW420.69 g/mol
LogP3.47
Rot. Bonds4

About methanamine;3-[(6S,9S)-5,8,9-triamino-6-ethyl-10,13-dimethyl-1,2,3,4,6,7,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]propanal

methanamine;3-[(6S,9S)-5,8,9-triamino-6-ethyl-10,13-dimethyl-1,2,3,4,6,7,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]propanal (PubChem CID 145358549) has the molecular formula C25H48N4O and a molecular weight of 420.69 g/mol. Its IUPAC name is methanamine;3-[(6S,9S)-5,8,9-triamino-6-ethyl-10,13-dimethyl-1,2,3,4,6,7,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]propanal.

Molecular Properties

Compound Namemethanamine;3-[(6S,9S)-5,8,9-triamino-6-ethyl-10,13-dimethyl-1,2,3,4,6,7,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]propanal
PubChem CID145358549
Molecular FormulaC25H48N4O
Molecular Weight420.69 g/mol
Exact Mass420.38
IUPAC Namemethanamine;3-[(6S,9S)-5,8,9-triamino-6-ethyl-10,13-dimethyl-1,2,3,4,6,7,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]propanal
SMILESCC[C@H]1CC2(N)C3CCC(CCC=O)C3(C)CC[C@]2(N)C2(C)CCCCC12N.CN
InChIInChI=1S/C24H43N3O.CH5N/c1-4-17-16-23(26)19-10-9-18(8-7-15-28)20(19,2)13-14-24(23,27)21(3)11-5-6-12-22(17,21)25;1-2/h15,17-19H,4-14,16,25-27H2,1-3H3;2H2,1H3/t17-,18?,19?,20?,21?,22?,23?,24-;/m0./s1
InChIKeyJDYNEUCAWNHBPC-LEMQXEQLSA-N
XLogP3.47
TPSA121.15 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.69
LogP ≤ 53.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze methanamine;3-[(6S,9S)-5,8,9-triamino-6-ethyl-10,13-dimethyl-1,2,3,4,6,7,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]propanal 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

3-spiro[2.5]octan-2-ylpropanal
CID 84652535
(2R)-2-ethylspiro[2.4]heptane
CID 147630807
N-(spiro[2.11]tetradecan-2-ylmethyl)ethanamine
CID 63513335
N-(spiro[2.6]nonan-2-ylmethyl)ethanamine
CID 62708350
3-(5-thiaspiro[2.3]hexan-2-yl)propanal
CID 84650442
17-ethyl-5,8,10,13-tetramethyl-2,3,4,6,7,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
CID 142478882
2'-ethylspiro[bicyclo[3.1.0]hexane-3,1'-cyclohexane]
CID 90914786
2-spiro[2.5]octan-8-ylacetaldehyde
CID 155822522
1,2-diethylcyclohexane-1-carbaldehyde
CID 138734421
2-(2-ethyl-1-hydroxycyclopentyl)acetaldehyde
CID 114795390
1,2-diethylcyclododecane-1-carbaldehyde
CID 138734450
spiro[2.3]hexan-2-amine
CID 55289803

Frequently Asked Questions

What is the IUPAC name of methanamine;3-[(6S,9S)-5,8,9-triamino-6-ethyl-10,13-dimethyl-1,2,3,4,6,7,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]propanal?
The IUPAC name of methanamine;3-[(6S,9S)-5,8,9-triamino-6-ethyl-10,13-dimethyl-1,2,3,4,6,7,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]propanal (CID 145358549) is methanamine;3-[(6S,9S)-5,8,9-triamino-6-ethyl-10,13-dimethyl-1,2,3,4,6,7,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]propanal.
What is the SMILES notation for methanamine;3-[(6S,9S)-5,8,9-triamino-6-ethyl-10,13-dimethyl-1,2,3,4,6,7,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]propanal?
The canonical SMILES for methanamine;3-[(6S,9S)-5,8,9-triamino-6-ethyl-10,13-dimethyl-1,2,3,4,6,7,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]propanal is CC[C@H]1CC2(N)C3CCC(CCC=O)C3(C)CC[C@]2(N)C2(C)CCCCC12N.CN.
What is the InChIKey of methanamine;3-[(6S,9S)-5,8,9-triamino-6-ethyl-10,13-dimethyl-1,2,3,4,6,7,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]propanal?
The InChIKey is JDYNEUCAWNHBPC-LEMQXEQLSA-N. The full InChI is InChI=1S/C24H43N3O.CH5N/c1-4-17-16-23(26)19-10-9-18(8-7-15-28)20(19,2)13-14-24(23,27)21(3)11-5-6-12-22(17,21)25;1-2/h15,17-19H,4-14,16,25-27H2,1-3H3;2H2,1H3/t17-,18?,19?,20?,21?,22?,23?,24-;/m0./s1.
What are the key properties of methanamine;3-[(6S,9S)-5,8,9-triamino-6-ethyl-10,13-dimethyl-1,2,3,4,6,7,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]propanal?
methanamine;3-[(6S,9S)-5,8,9-triamino-6-ethyl-10,13-dimethyl-1,2,3,4,6,7,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]propanal has a molecular weight of 420.69 g/mol, XLogP of 3.47, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methanamine;3-[(6S,9S)-5,8,9-triamino-6-ethyl-10,13-dimethyl-1,2,3,4,6,7,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]propanal is sourced from PubChem (CID 145358549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).