1-[2-[(E)-[(E)-3-[(3R,5R,8S,9S,10S,13S,14S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-1-yl]-2-methylprop-2-enylidene]amino]oxyethyl]guanidine

C26H44N4O2 — CID 176519296

IUPAC1-[2-[(E)-[(E)-3-[(3R,5R,8S,9S,10S,13S,14S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-1-yl]-2-methylprop-2-enylidene]amino]oxyethyl]guanidine
SMILES[H]/N=C(\N)NCCO/N=C/C(C)=C/C1C[C@H](O)C[C@H]2CC[C@H]3[C@@H]4CCC[C@@]4(C)CC[C@@H]3[C@@]12C
InChIInChI=1S/C26H44N4O2/c1-17(16-30-32-12-11-29-24(27)28)13-19-15-20(31)14-18-6-7-21-22-5-4-9-25(22,2)10-8-23(21)26(18,19)3/h13,16,18-23,31H,4-12,14-15H2,1-3H3,(H4,27,28,29)/b17-13+,30-16+/t18-,19?,20-,21+,22+,23+,25+,26-/m1/s1
InChIKeyBHZQGPMPDFKVCB-KHYPGUFLSA-N
MW444.66 g/mol
LogP4.44
Rot. Bonds6

About 1-[2-[(E)-[(E)-3-[(3R,5R,8S,9S,10S,13S,14S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-1-yl]-2-methylprop-2-enylidene]amino]oxyethyl]guanidine

1-[2-[(E)-[(E)-3-[(3R,5R,8S,9S,10S,13S,14S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-1-yl]-2-methylprop-2-enylidene]amino]oxyethyl]guanidine (PubChem CID 176519296) has the molecular formula C26H44N4O2 and a molecular weight of 444.66 g/mol. Its IUPAC name is 1-[2-[(E)-[(E)-3-[(3R,5R,8S,9S,10S,13S,14S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-1-yl]-2-methylprop-2-enylidene]amino]oxyethyl]guanidine.

Molecular Properties

Compound Name1-[2-[(E)-[(E)-3-[(3R,5R,8S,9S,10S,13S,14S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-1-yl]-2-methylprop-2-enylidene]amino]oxyethyl]guanidine
PubChem CID176519296
Molecular FormulaC26H44N4O2
Molecular Weight444.66 g/mol
Exact Mass444.35
IUPAC Name1-[2-[(E)-[(E)-3-[(3R,5R,8S,9S,10S,13S,14S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-1-yl]-2-methylprop-2-enylidene]amino]oxyethyl]guanidine
SMILES[H]/N=C(\N)NCCO/N=C/C(C)=C/C1C[C@H](O)C[C@H]2CC[C@H]3[C@@H]4CCC[C@@]4(C)CC[C@@H]3[C@@]12C
InChIInChI=1S/C26H44N4O2/c1-17(16-30-32-12-11-29-24(27)28)13-19-15-20(31)14-18-6-7-21-22-5-4-9-25(22,2)10-8-23(21)26(18,19)3/h13,16,18-23,31H,4-12,14-15H2,1-3H3,(H4,27,28,29)/b17-13+,30-16+/t18-,19?,20-,21+,22+,23+,25+,26-/m1/s1
InChIKeyBHZQGPMPDFKVCB-KHYPGUFLSA-N
XLogP4.44
TPSA103.72 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.66
LogP ≤ 54.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1-[2-[(E)-[(E)-3-[(3R,5R,8S,9S,10S,13S,14S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-1-yl]-2-methylprop-2-enylidene]amino]oxyethyl]guanidine 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

1-[2-[2-[(3R,5R,8S,9S,10S,13S,14S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-2-yl]ethylideneamino]oxyethyl]guanidine
CID 176519302
1-[2-[(E)-[(5S,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]methylideneamino]oxyethyl]guanidine
CID 176525552
1-[2-[5-[(3S,5R,8S,9S,10R,13S,14S)-3-hydroxy-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-5-yl]penta-2,4-dienylideneamino]oxyethyl]guanidine
CID 176548046
1-[[3-[(8R,9R,10S,13R,14R)-3,14-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-methylprop-2-enylidene]amino]guanidine
CID 176547755
1-[(E)-[(E)-3-[(3R,5R,8R,9S,10S,13R,14S,17R)-3,14-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-methylprop-2-enylidene]amino]guanidine
CID 176547756
1-[2-[(E)-[(3S,5R,8R,9S,10S,13R,14S,17S)-3-(3-aminopropoxy)-14-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]methylideneamino]oxyethyl]guanidine
CID 176525557
(3R,5R,8S,9R,10S,13R,14S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 11877123
(5S,8R,10R,13R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 90350243
1-[2-[2-[[(3S,5R,8R,9S,10S,13S,14S)-3,14-dihydroxy-10,13-dimethyl-2,4,5,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]methylidene]butylideneamino]oxyethyl]guanidine
CID 176533305
(3R,5S,8S,9S,10R,13S,14S)-10-(hydroxymethyl)-13-methyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 70615254
[3-[(8S,9R,10S,13S,14S)-1-hydroxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-2-yl]-3-oxopropyl] acetate
CID 57269250
(3S,5R,8S,9S,10S,13S,14S)-3-[3-(4-aminobutoxyimino)prop-1-enyl]-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
CID 173317038

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(E)-[(E)-3-[(3R,5R,8S,9S,10S,13S,14S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-1-yl]-2-methylprop-2-enylidene]amino]oxyethyl]guanidine?
The IUPAC name of 1-[2-[(E)-[(E)-3-[(3R,5R,8S,9S,10S,13S,14S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-1-yl]-2-methylprop-2-enylidene]amino]oxyethyl]guanidine (CID 176519296) is 1-[2-[(E)-[(E)-3-[(3R,5R,8S,9S,10S,13S,14S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-1-yl]-2-methylprop-2-enylidene]amino]oxyethyl]guanidine.
What is the SMILES notation for 1-[2-[(E)-[(E)-3-[(3R,5R,8S,9S,10S,13S,14S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-1-yl]-2-methylprop-2-enylidene]amino]oxyethyl]guanidine?
The canonical SMILES for 1-[2-[(E)-[(E)-3-[(3R,5R,8S,9S,10S,13S,14S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-1-yl]-2-methylprop-2-enylidene]amino]oxyethyl]guanidine is [H]/N=C(\N)NCCO/N=C/C(C)=C/C1C[C@H](O)C[C@H]2CC[C@H]3[C@@H]4CCC[C@@]4(C)CC[C@@H]3[C@@]12C.
What is the InChIKey of 1-[2-[(E)-[(E)-3-[(3R,5R,8S,9S,10S,13S,14S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-1-yl]-2-methylprop-2-enylidene]amino]oxyethyl]guanidine?
The InChIKey is BHZQGPMPDFKVCB-KHYPGUFLSA-N. The full InChI is InChI=1S/C26H44N4O2/c1-17(16-30-32-12-11-29-24(27)28)13-19-15-20(31)14-18-6-7-21-22-5-4-9-25(22,2)10-8-23(21)26(18,19)3/h13,16,18-23,31H,4-12,14-15H2,1-3H3,(H4,27,28,29)/b17-13+,30-16+/t18-,19?,20-,21+,22+,23+,25+,26-/m1/s1.
What are the key properties of 1-[2-[(E)-[(E)-3-[(3R,5R,8S,9S,10S,13S,14S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-1-yl]-2-methylprop-2-enylidene]amino]oxyethyl]guanidine?
1-[2-[(E)-[(E)-3-[(3R,5R,8S,9S,10S,13S,14S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-1-yl]-2-methylprop-2-enylidene]amino]oxyethyl]guanidine has a molecular weight of 444.66 g/mol, XLogP of 4.44, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(E)-[(E)-3-[(3R,5R,8S,9S,10S,13S,14S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-1-yl]-2-methylprop-2-enylidene]amino]oxyethyl]guanidine is sourced from PubChem (CID 176519296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).