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

C27H44N4O2 — CID 176548046

IUPAC1-[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
SMILES[H]/N=C(\N)NCCON=CC=CC=C[C@]12CC[C@H]3[C@@H]4CCC[C@@]4(C)CC[C@@H]3[C@@]1(C)CC[C@H](O)C2
InChIInChI=1S/C27H44N4O2/c1-25-11-6-7-22(25)21-9-15-27(12-4-3-5-16-31-33-18-17-30-24(28)29)19-20(32)8-14-26(27,2)23(21)10-13-25/h3-5,12,16,20-23,32H,6-11,13-15,17-19H2,1-2H3,(H4,28,29,30)/t20-,21-,22-,23-,25-,26+,27+/m0/s1
InChIKeyOPILTIUQRHQPNJ-DYPMFXIOSA-N
MW456.68 g/mol
LogP4.75
Rot. Bonds7

About 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

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 (PubChem CID 176548046) has the molecular formula C27H44N4O2 and a molecular weight of 456.68 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[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
PubChem CID176548046
Molecular FormulaC27H44N4O2
Molecular Weight456.68 g/mol
Exact Mass456.35
IUPAC Name1-[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
SMILES[H]/N=C(\N)NCCON=CC=CC=C[C@]12CC[C@H]3[C@@H]4CCC[C@@]4(C)CC[C@@H]3[C@@]1(C)CC[C@H](O)C2
InChIInChI=1S/C27H44N4O2/c1-25-11-6-7-22(25)21-9-15-27(12-4-3-5-16-31-33-18-17-30-24(28)29)19-20(32)8-14-26(27,2)23(21)10-13-25/h3-5,12,16,20-23,32H,6-11,13-15,17-19H2,1-2H3,(H4,28,29,30)/t20-,21-,22-,23-,25-,26+,27+/m0/s1
InChIKeyOPILTIUQRHQPNJ-DYPMFXIOSA-N
XLogP4.75
TPSA103.72 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.68
LogP ≤ 54.75
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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is [H]/N=C(\N)NCCON=CC=CC=C[C@]12CC[C@H]3[C@@H]4CCC[C@@]4(C)CC[C@@H]3[C@@]1(C)CC[C@H](O)C2.
What is the InChIKey of 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?
The InChIKey is OPILTIUQRHQPNJ-DYPMFXIOSA-N. The full InChI is InChI=1S/C27H44N4O2/c1-25-11-6-7-22(25)21-9-15-27(12-4-3-5-16-31-33-18-17-30-24(28)29)19-20(32)8-14-26(27,2)23(21)10-13-25/h3-5,12,16,20-23,32H,6-11,13-15,17-19H2,1-2H3,(H4,28,29,30)/t20-,21-,22-,23-,25-,26+,27+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 456.68 g/mol, XLogP of 4.75, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 176548046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).