[(3R,5R,7S,8R,9S,10S,13R,14S,17R)-17-[(2R)-5-ethoxy-5-oxopentan-2-yl]-7-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] (2S)-2-amino-5-(diaminomethylideneamino)pentanoate

C32H56N4O5 — CID 121309378

About [(3R,5R,7S,8R,9S,10S,13R,14S,17R)-17-[(2R)-5-ethoxy-5-oxopentan-2-yl]-7-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] (2S)-2-amino-5-(diaminomethylideneamino)pentanoate

[(3R,5R,7S,8R,9S,10S,13R,14S,17R)-17-[(2R)-5-ethoxy-5-oxopentan-2-yl]-7-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] (2S)-2-amino-5-(diaminomethylideneamino)pentanoate (PubChem CID 121309378) has the molecular formula C32H56N4O5 and a molecular weight of 576.82 g/mol. Its IUPAC name is [(3R,5R,7S,8R,9S,10S,13R,14S,17R)-17-[(2R)-5-ethoxy-5-oxopentan-2-yl]-7-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] (2S)-2-amino-5-(diaminomethylideneamino)pentanoate.

Molecular Properties

• Compound Name: [(3R,5R,7S,8R,9S,10S,13R,14S,17R)-17-[(2R)-5-ethoxy-5-oxopentan-2-yl]-7-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] (2S)-2-amino-5-(diaminomethylideneamino)pentanoate
• PubChem CID: 121309378
• Molecular Formula: C32H56N4O5
• Molecular Weight: 576.82 g/mol
• Exact Mass: 576.43
• IUPAC Name: [(3R,5R,7S,8R,9S,10S,13R,14S,17R)-17-[(2R)-5-ethoxy-5-oxopentan-2-yl]-7-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] (2S)-2-amino-5-(diaminomethylideneamino)pentanoate
• SMILES: CCOC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](OC(=O)[C@@H](N)CCCN=C(N)N)CC[C@]4(C)[C@H]3CC[C@]12C
• InChI: InChI=1S/C32H56N4O5/c1-5-40-27(38)11-8-19(2)22-9-10-23-28-24(13-15-32(22,23)4)31(3)14-12-21(17-20(31)18-26(28)37)41-29(39)25(33)7-6-16-36-30(34)35/h19-26,28,37H,5-18,33H2,1-4H3,(H4,34,35,36)/t19-,20+,21-,22-,23+,24+,25+,26+,28+,31+,32-/m1/s1
• InChIKey: DEKHMOJBZMMXAW-YISLPVSLSA-N
• XLogP: 3.89
• TPSA: 163.25 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	576.82
LogP ≤ 5	3.89
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

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'}

Frequently Asked Questions

What is the IUPAC name of [(3R,5R,7S,8R,9S,10S,13R,14S,17R)-17-[(2R)-5-ethoxy-5-oxopentan-2-yl]-7-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] (2S)-2-amino-5-(diaminomethylideneamino)pentanoate?

The IUPAC name of [(3R,5R,7S,8R,9S,10S,13R,14S,17R)-17-[(2R)-5-ethoxy-5-oxopentan-2-yl]-7-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] (2S)-2-amino-5-(diaminomethylideneamino)pentanoate (CID 121309378) is [(3R,5R,7S,8R,9S,10S,13R,14S,17R)-17-[(2R)-5-ethoxy-5-oxopentan-2-yl]-7-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] (2S)-2-amino-5-(diaminomethylideneamino)pentanoate.

What is the SMILES notation for [(3R,5R,7S,8R,9S,10S,13R,14S,17R)-17-[(2R)-5-ethoxy-5-oxopentan-2-yl]-7-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] (2S)-2-amino-5-(diaminomethylideneamino)pentanoate?

The canonical SMILES for [(3R,5R,7S,8R,9S,10S,13R,14S,17R)-17-[(2R)-5-ethoxy-5-oxopentan-2-yl]-7-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] (2S)-2-amino-5-(diaminomethylideneamino)pentanoate is CCOC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](OC(=O)[C@@H](N)CCCN=C(N)N)CC[C@]4(C)[C@H]3CC[C@]12C.

What is the InChIKey of [(3R,5R,7S,8R,9S,10S,13R,14S,17R)-17-[(2R)-5-ethoxy-5-oxopentan-2-yl]-7-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] (2S)-2-amino-5-(diaminomethylideneamino)pentanoate?

The InChIKey is DEKHMOJBZMMXAW-YISLPVSLSA-N. The full InChI is InChI=1S/C32H56N4O5/c1-5-40-27(38)11-8-19(2)22-9-10-23-28-24(13-15-32(22,23)4)31(3)14-12-21(17-20(31)18-26(28)37)41-29(39)25(33)7-6-16-36-30(34)35/h19-26,28,37H,5-18,33H2,1-4H3,(H4,34,35,36)/t19-,20+,21-,22-,23+,24+,25+,26+,28+,31+,32-/m1/s1.

What are the key properties of [(3R,5R,7S,8R,9S,10S,13R,14S,17R)-17-[(2R)-5-ethoxy-5-oxopentan-2-yl]-7-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] (2S)-2-amino-5-(diaminomethylideneamino)pentanoate?

[(3R,5R,7S,8R,9S,10S,13R,14S,17R)-17-[(2R)-5-ethoxy-5-oxopentan-2-yl]-7-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] (2S)-2-amino-5-(diaminomethylideneamino)pentanoate has a molecular weight of 576.82 g/mol, XLogP of 3.89, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,5R,7S,8R,9S,10S,13R,14S,17R)-17-[(2R)-5-ethoxy-5-oxopentan-2-yl]-7-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] (2S)-2-amino-5-(diaminomethylideneamino)pentanoate is sourced from PubChem (CID 121309378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).