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

C23H40N4O — CID 176525552

IUPAC1-[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
SMILES[H]/N=C(\N)NCCO/N=C/[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CCCC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C23H40N4O/c1-22-11-4-3-5-16(22)6-8-18-19-9-7-17(23(19,2)12-10-20(18)22)15-27-28-14-13-26-21(24)25/h15-20H,3-14H2,1-2H3,(H4,24,25,26)/b27-15+/t16-,17+,18-,19-,20-,22-,23+/m0/s1
InChIKeyBGWWQDLJSIXTMZ-GGWULDDHSA-N
MW388.60 g/mol
LogP4.52
Rot. Bonds5

About 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

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 (PubChem CID 176525552) has the molecular formula C23H40N4O and a molecular weight of 388.60 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[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
PubChem CID176525552
Molecular FormulaC23H40N4O
Molecular Weight388.60 g/mol
Exact Mass388.32
IUPAC Name1-[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
SMILES[H]/N=C(\N)NCCO/N=C/[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CCCC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C23H40N4O/c1-22-11-4-3-5-16(22)6-8-18-19-9-7-17(23(19,2)12-10-20(18)22)15-27-28-14-13-26-21(24)25/h15-20H,3-14H2,1-2H3,(H4,24,25,26)/b27-15+/t16-,17+,18-,19-,20-,22-,23+/m0/s1
InChIKeyBGWWQDLJSIXTMZ-GGWULDDHSA-N
XLogP4.52
TPSA83.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.60
LogP ≤ 54.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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)-[(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 with MolForge

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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)-[(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
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
ethane;17-ethenyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
CID 165395445
3-[(8R,9S,10S,13R,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]prop-2-enoic acid
CID 70625187
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
(5R,8R,9R,10S,13S,14R,17S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-ol
CID 11868970
2-[(5R,8S,9S,10S,13R,14S,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]acetamide
CID 141124643
2-[(8S,9S,10S,13R,14S,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl acetate
CID 57260783
(13R)-17-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene;methanamine
CID 143162291
N-[1-[(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]ethylidene]hydroxylamine
CID 90067851
methyl (5R,8R,9S,10S,13S,14R,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-17-carboxylate
CID 125028363

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is [H]/N=C(\N)NCCO/N=C/[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CCCC[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of 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?
The InChIKey is BGWWQDLJSIXTMZ-GGWULDDHSA-N. The full InChI is InChI=1S/C23H40N4O/c1-22-11-4-3-5-16(22)6-8-18-19-9-7-17(23(19,2)12-10-20(18)22)15-27-28-14-13-26-21(24)25/h15-20H,3-14H2,1-2H3,(H4,24,25,26)/b27-15+/t16-,17+,18-,19-,20-,22-,23+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 388.60 g/mol, XLogP of 4.52, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 176525552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).