8-amino-17-ethanimidoyl-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol;ethene;methane;N-methylethanamine;trimethyl(propylamino)azanium

C33H70N5O+ — CID 168883519

IUPAC8-amino-17-ethanimidoyl-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol;ethene;methane;N-methylethanamine;trimethyl(propylamino)azanium
SMILESC.C=C.CCCN[N+](C)(C)C.CCNC.[H]/N=C(\C)C1CCC2C1(C)CCC1C3(C)CCC(O)CC3CCC12N
InChIInChI=1S/C21H36N2O.C6H17N2.C3H9N.C2H4.CH4/c1-13(22)16-4-5-17-20(16,3)10-8-18-19(2)9-7-15(24)12-14(19)6-11-21(17,18)23;1-5-6-7-8(2,3)4;1-3-4-2;1-2;/h14-18,22,24H,4-12,23H2,1-3H3;7H,5-6H2,1-4H3;4H,3H2,1-2H3;1-2H2;1H4/q;+1;;;/b22-13+;;;;
InChIKeyGUUFNNVPGXHSFF-LTXVINEBSA-N
MW552.96 g/mol
LogP6.40
Rot. Bonds5

About 8-amino-17-ethanimidoyl-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol;ethene;methane;N-methylethanamine;trimethyl(propylamino)azanium

8-amino-17-ethanimidoyl-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol;ethene;methane;N-methylethanamine;trimethyl(propylamino)azanium (PubChem CID 168883519) has the molecular formula C33H70N5O+ and a molecular weight of 552.96 g/mol. Its IUPAC name is 8-amino-17-ethanimidoyl-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol;ethene;methane;N-methylethanamine;trimethyl(propylamino)azanium.

Molecular Properties

Compound Name8-amino-17-ethanimidoyl-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol;ethene;methane;N-methylethanamine;trimethyl(propylamino)azanium
PubChem CID168883519
Molecular FormulaC33H70N5O+
Molecular Weight552.96 g/mol
Exact Mass552.56
IUPAC Name8-amino-17-ethanimidoyl-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol;ethene;methane;N-methylethanamine;trimethyl(propylamino)azanium
SMILESC.C=C.CCCN[N+](C)(C)C.CCNC.[H]/N=C(\C)C1CCC2C1(C)CCC1C3(C)CCC(O)CC3CCC12N
InChIInChI=1S/C21H36N2O.C6H17N2.C3H9N.C2H4.CH4/c1-13(22)16-4-5-17-20(16,3)10-8-18-19(2)9-7-15(24)12-14(19)6-11-21(17,18)23;1-5-6-7-8(2,3)4;1-3-4-2;1-2;/h14-18,22,24H,4-12,23H2,1-3H3;7H,5-6H2,1-4H3;4H,3H2,1-2H3;1-2H2;1H4/q;+1;;;/b22-13+;;;;
InChIKeyGUUFNNVPGXHSFF-LTXVINEBSA-N
XLogP6.40
TPSA94.16 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.96
LogP ≤ 56.40
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze 8-amino-17-ethanimidoyl-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol;ethene;methane;N-methylethanamine;trimethyl(propylamino)azanium with MolForge

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Related Compounds

(3S,8S,10S,13S,17R)-8,17-diamino-10,13-dimethyl-17-[(2S)-2-nitrosooctan-2-yl]-2,3,4,5,6,7,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 121382604
N-fluoromethanamine;formaldehyde;methane;propan-1-amine;1-(3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethanimine
CID 168883548
[(3S,5R,8S,10S,13S,17S)-8-amino-3,10,13-trimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-(4-ethylphenyl)methanone
CID 146408476
ethane;(2Z)-2-(5-ethanimidoyl-6-methyl-10-propyl-11-tetracyclo[7.4.0.01,10.02,6]tridecanylidene)acetaldehyde
CID 168883632
2-(2,2-dimethylhydrazinyl)-N,N-diethylethanamine;ethene;methanamine;1-(3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethanimine
CID 168883364
(3S,5S,8S,9R,10S,13R,14R,17R)-17-[(2R)-5,6-dimethylheptan-2-yl]-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,8-diol
CID 10047661
ethane;(7Z)-3-ethanimidoyl-3a,6-dimethyl-7-prop-2-enylidene-6-propyl-2,3,4,5,5a,8,9,9b-octahydro-1H-cyclopenta[a]naphthalen-9a-amine;N-(pyrrolidin-2-ylmethyl)-N-(trifluoromethoxy)acetamide
CID 168883737
(4aS,6aR,6aR,6bR,8aS,12aS,14aR,14bS)-6a,6b,9,9,12a,14b-hexamethyl-2,3,4,4a,5,6,6a,7,8,8a,10,11,12,13,14,14a-hexadecahydro-1H-picen-3-ol
CID 101248968
CID 154675666
CID 154675666
(4R)-4-[(3R,5S,7S,8R,9R,10S,13R,14R)-3,7-dihydroxy-8,10,13-trimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 170205105
ethane;17-ethanimidoyl-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-5-amine;methanol;molecular hydrogen;trimethyl-[2-(prop-2-enylamino)ethyl-propylamino]azanium
CID 168883156
(7Z)-3-but-1-en-2-yl-3a,6-dimethyl-6-[(Z)-prop-1-enyl]-7-prop-2-enylidene-2,3,4,5,5a,8,9,9b-octahydro-1H-cyclopenta[a]naphthalen-9a-amine
CID 166824733

Frequently Asked Questions

What is the IUPAC name of 8-amino-17-ethanimidoyl-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol;ethene;methane;N-methylethanamine;trimethyl(propylamino)azanium?
The IUPAC name of 8-amino-17-ethanimidoyl-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol;ethene;methane;N-methylethanamine;trimethyl(propylamino)azanium (CID 168883519) is 8-amino-17-ethanimidoyl-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol;ethene;methane;N-methylethanamine;trimethyl(propylamino)azanium.
What is the SMILES notation for 8-amino-17-ethanimidoyl-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol;ethene;methane;N-methylethanamine;trimethyl(propylamino)azanium?
The canonical SMILES for 8-amino-17-ethanimidoyl-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol;ethene;methane;N-methylethanamine;trimethyl(propylamino)azanium is C.C=C.CCCN[N+](C)(C)C.CCNC.[H]/N=C(\C)C1CCC2C1(C)CCC1C3(C)CCC(O)CC3CCC12N.
What is the InChIKey of 8-amino-17-ethanimidoyl-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol;ethene;methane;N-methylethanamine;trimethyl(propylamino)azanium?
The InChIKey is GUUFNNVPGXHSFF-LTXVINEBSA-N. The full InChI is InChI=1S/C21H36N2O.C6H17N2.C3H9N.C2H4.CH4/c1-13(22)16-4-5-17-20(16,3)10-8-18-19(2)9-7-15(24)12-14(19)6-11-21(17,18)23;1-5-6-7-8(2,3)4;1-3-4-2;1-2;/h14-18,22,24H,4-12,23H2,1-3H3;7H,5-6H2,1-4H3;4H,3H2,1-2H3;1-2H2;1H4/q;+1;;;/b22-13+;;;;.
What are the key properties of 8-amino-17-ethanimidoyl-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol;ethene;methane;N-methylethanamine;trimethyl(propylamino)azanium?
8-amino-17-ethanimidoyl-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol;ethene;methane;N-methylethanamine;trimethyl(propylamino)azanium has a molecular weight of 552.96 g/mol, XLogP of 6.40, 5 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-amino-17-ethanimidoyl-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol;ethene;methane;N-methylethanamine;trimethyl(propylamino)azanium is sourced from PubChem (CID 168883519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).