1-[(E)-[(8R,9R,10S,13R,14R)-3-(2-aminoethoxy)-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]guanidine

C23H41N5O2 — CID 176524485

IUPAC1-[(E)-[(8R,9R,10S,13R,14R)-3-(2-aminoethoxy)-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]guanidine
SMILES[H]/N=C(\N)N/N=C/C1CC[C@@]2(O)[C@@H]3CCC4CC(OCCN)CC[C@]4(C)[C@@H]3CC[C@]12C
InChIInChI=1S/C23H41N5O2/c1-21-8-6-17(30-12-11-24)13-15(21)3-4-19-18(21)7-9-22(2)16(5-10-23(19,22)29)14-27-28-20(25)26/h14-19,29H,3-13,24H2,1-2H3,(H4,25,26,28)/b27-14+/t15?,16?,17?,18-,19-,21+,22-,23-/m1/s1
InChIKeyQIPXQUQPWLFLLF-WLXJESNDSA-N
MW419.61 g/mol
LogP2.57
Rot. Bonds5

About 1-[(E)-[(8R,9R,10S,13R,14R)-3-(2-aminoethoxy)-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]guanidine

1-[(E)-[(8R,9R,10S,13R,14R)-3-(2-aminoethoxy)-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]guanidine (PubChem CID 176524485) has the molecular formula C23H41N5O2 and a molecular weight of 419.61 g/mol. Its IUPAC name is 1-[(E)-[(8R,9R,10S,13R,14R)-3-(2-aminoethoxy)-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]guanidine.

Molecular Properties

Compound Name1-[(E)-[(8R,9R,10S,13R,14R)-3-(2-aminoethoxy)-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]guanidine
PubChem CID176524485
Molecular FormulaC23H41N5O2
Molecular Weight419.61 g/mol
Exact Mass419.33
IUPAC Name1-[(E)-[(8R,9R,10S,13R,14R)-3-(2-aminoethoxy)-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]guanidine
SMILES[H]/N=C(\N)N/N=C/C1CC[C@@]2(O)[C@@H]3CCC4CC(OCCN)CC[C@]4(C)[C@@H]3CC[C@]12C
InChIInChI=1S/C23H41N5O2/c1-21-8-6-17(30-12-11-24)13-15(21)3-4-19-18(21)7-9-22(2)16(5-10-23(19,22)29)14-27-28-20(25)26/h14-19,29H,3-13,24H2,1-2H3,(H4,25,26,28)/b27-14+/t15?,16?,17?,18-,19-,21+,22-,23-/m1/s1
InChIKeyQIPXQUQPWLFLLF-WLXJESNDSA-N
XLogP2.57
TPSA129.74 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.61
LogP ≤ 52.57
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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-[(E)-[(8R,9R,10S,13R,14R)-3-(2-aminoethoxy)-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]guanidine with MolForge

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Related Compounds

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-[[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-(diaminomethylidene)-3-[(E)-[(3S,5R,8R,9S,10S,13R,14S,17S)-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]methylideneamino]guanidine
CID 176524469
methyl N-[(E)-[(3S,5R,8R,9S,10S,13R,14S,17S)-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]methylideneamino]carbamimidothioate
CID 176528017
[(E)-[(3S,5R,8R,9S,10S,13R,14S,17S)-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]methylideneamino]urea
CID 70688769
1-[3-[(E)-[(8R,9R,10S,13S,14R)-3-(3-aminopropoxy)-14,17-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]methylideneamino]oxypropyl]guanidine
CID 176524439
(8R,9R,10S,13R,14R)-17-methanehydrazonoyl-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,14-diol
CID 70048853
(3S,5R,8R,9S,10S,13R,14S,17S)-17-[(E)-3-(dimethylamino)propoxyiminomethyl]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,14-diol
CID 10812101
1-[1-[(E)-[(2E)-2-[[(3S,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]methylidene]butylidene]amino]oxypropyl]guanidine
CID 176547748
2-[2-[[(3S,5R,8R,9S,10S,13R,14S,17R)-17-(furan-3-yl)-14-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]ethyl]guanidine
CID 70075174
(8R,9R,10S,13R,14R)-17-[5-(hydroxyamino)penta-1,3-dienyl]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,14-diol
CID 173250501

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-[(8R,9R,10S,13R,14R)-3-(2-aminoethoxy)-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]guanidine?
The IUPAC name of 1-[(E)-[(8R,9R,10S,13R,14R)-3-(2-aminoethoxy)-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]guanidine (CID 176524485) is 1-[(E)-[(8R,9R,10S,13R,14R)-3-(2-aminoethoxy)-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]guanidine.
What is the SMILES notation for 1-[(E)-[(8R,9R,10S,13R,14R)-3-(2-aminoethoxy)-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]guanidine?
The canonical SMILES for 1-[(E)-[(8R,9R,10S,13R,14R)-3-(2-aminoethoxy)-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]guanidine is [H]/N=C(\N)N/N=C/C1CC[C@@]2(O)[C@@H]3CCC4CC(OCCN)CC[C@]4(C)[C@@H]3CC[C@]12C.
What is the InChIKey of 1-[(E)-[(8R,9R,10S,13R,14R)-3-(2-aminoethoxy)-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]guanidine?
The InChIKey is QIPXQUQPWLFLLF-WLXJESNDSA-N. The full InChI is InChI=1S/C23H41N5O2/c1-21-8-6-17(30-12-11-24)13-15(21)3-4-19-18(21)7-9-22(2)16(5-10-23(19,22)29)14-27-28-20(25)26/h14-19,29H,3-13,24H2,1-2H3,(H4,25,26,28)/b27-14+/t15?,16?,17?,18-,19-,21+,22-,23-/m1/s1.
What are the key properties of 1-[(E)-[(8R,9R,10S,13R,14R)-3-(2-aminoethoxy)-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]guanidine?
1-[(E)-[(8R,9R,10S,13R,14R)-3-(2-aminoethoxy)-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]guanidine has a molecular weight of 419.61 g/mol, XLogP of 2.57, 5 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-[(8R,9R,10S,13R,14R)-3-(2-aminoethoxy)-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]guanidine is sourced from PubChem (CID 176524485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).