2-[[(8S,9S,10R,11S,13S,14S,17R)-17-[N-(diaminomethylideneamino)-C-(hydroxymethyl)carbonimidoyl]-11,17-dihydroxy-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ylidene]amino]guanidine

C23H36N8O3 — CID 131882673

About 2-[[(8S,9S,10R,11S,13S,14S,17R)-17-[N-(diaminomethylideneamino)-C-(hydroxymethyl)carbonimidoyl]-11,17-dihydroxy-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ylidene]amino]guanidine

2-[[(8S,9S,10R,11S,13S,14S,17R)-17-[N-(diaminomethylideneamino)-C-(hydroxymethyl)carbonimidoyl]-11,17-dihydroxy-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ylidene]amino]guanidine (PubChem CID 131882673) has the molecular formula C23H36N8O3 and a molecular weight of 472.59 g/mol. Its IUPAC name is 2-[[(8S,9S,10R,11S,13S,14S,17R)-17-[N-(diaminomethylideneamino)-C-(hydroxymethyl)carbonimidoyl]-11,17-dihydroxy-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ylidene]amino]guanidine.

Molecular Properties

• Compound Name: 2-[[(8S,9S,10R,11S,13S,14S,17R)-17-[N-(diaminomethylideneamino)-C-(hydroxymethyl)carbonimidoyl]-11,17-dihydroxy-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ylidene]amino]guanidine
• PubChem CID: 131882673
• Molecular Formula: C23H36N8O3
• Molecular Weight: 472.59 g/mol
• Exact Mass: 472.29
• IUPAC Name: 2-[[(8S,9S,10R,11S,13S,14S,17R)-17-[N-(diaminomethylideneamino)-C-(hydroxymethyl)carbonimidoyl]-11,17-dihydroxy-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ylidene]amino]guanidine
• SMILES: C[C@]12C=CC(=NN=C(N)N)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(CO)=NN=C(N)N
• InChI: InChI=1S/C23H36N8O3/c1-21-7-5-13(28-30-19(24)25)9-12(21)3-4-14-15-6-8-23(34,17(11-32)29-31-20(26)27)22(15,2)10-16(33)18(14)21/h5,7,9,14-16,18,32-34H,3-4,6,8,10-11H2,1-2H3,(H4,24,25,30)(H4,26,27,31)/t14-,15-,16-,18+,21-,22-,23-/m0/s1
• InChIKey: ZXLDFBXTUBXDQU-WTGUYOIISA-N
• XLogP: -0.32
• TPSA: 214.21 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	472.59
LogP ≤ 5	-0.32
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	7

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'}

Frequently Asked Questions

What is the IUPAC name of 2-[[(8S,9S,10R,11S,13S,14S,17R)-17-[N-(diaminomethylideneamino)-C-(hydroxymethyl)carbonimidoyl]-11,17-dihydroxy-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ylidene]amino]guanidine?

The IUPAC name of 2-[[(8S,9S,10R,11S,13S,14S,17R)-17-[N-(diaminomethylideneamino)-C-(hydroxymethyl)carbonimidoyl]-11,17-dihydroxy-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ylidene]amino]guanidine (CID 131882673) is 2-[[(8S,9S,10R,11S,13S,14S,17R)-17-[N-(diaminomethylideneamino)-C-(hydroxymethyl)carbonimidoyl]-11,17-dihydroxy-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ylidene]amino]guanidine.

What is the SMILES notation for 2-[[(8S,9S,10R,11S,13S,14S,17R)-17-[N-(diaminomethylideneamino)-C-(hydroxymethyl)carbonimidoyl]-11,17-dihydroxy-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ylidene]amino]guanidine?

The canonical SMILES for 2-[[(8S,9S,10R,11S,13S,14S,17R)-17-[N-(diaminomethylideneamino)-C-(hydroxymethyl)carbonimidoyl]-11,17-dihydroxy-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ylidene]amino]guanidine is C[C@]12C=CC(=NN=C(N)N)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(CO)=NN=C(N)N.

What is the InChIKey of 2-[[(8S,9S,10R,11S,13S,14S,17R)-17-[N-(diaminomethylideneamino)-C-(hydroxymethyl)carbonimidoyl]-11,17-dihydroxy-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ylidene]amino]guanidine?

The InChIKey is ZXLDFBXTUBXDQU-WTGUYOIISA-N. The full InChI is InChI=1S/C23H36N8O3/c1-21-7-5-13(28-30-19(24)25)9-12(21)3-4-14-15-6-8-23(34,17(11-32)29-31-20(26)27)22(15,2)10-16(33)18(14)21/h5,7,9,14-16,18,32-34H,3-4,6,8,10-11H2,1-2H3,(H4,24,25,30)(H4,26,27,31)/t14-,15-,16-,18+,21-,22-,23-/m0/s1.

What are the key properties of 2-[[(8S,9S,10R,11S,13S,14S,17R)-17-[N-(diaminomethylideneamino)-C-(hydroxymethyl)carbonimidoyl]-11,17-dihydroxy-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ylidene]amino]guanidine?

2-[[(8S,9S,10R,11S,13S,14S,17R)-17-[N-(diaminomethylideneamino)-C-(hydroxymethyl)carbonimidoyl]-11,17-dihydroxy-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ylidene]amino]guanidine has a molecular weight of 472.59 g/mol, XLogP of -0.32, 4 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(8S,9S,10R,11S,13S,14S,17R)-17-[N-(diaminomethylideneamino)-C-(hydroxymethyl)carbonimidoyl]-11,17-dihydroxy-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ylidene]amino]guanidine is sourced from PubChem (CID 131882673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).