2-[[(E)-1-[(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethylideneamino]oxycarbonyl-[2-[2-(methylamino)ethylamino]ethyl]amino]ethyl formate

C30H48N4O5 — CID 176615097

About 2-[[(E)-1-[(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethylideneamino]oxycarbonyl-[2-[2-(methylamino)ethylamino]ethyl]amino]ethyl formate

2-[[(E)-1-[(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethylideneamino]oxycarbonyl-[2-[2-(methylamino)ethylamino]ethyl]amino]ethyl formate (PubChem CID 176615097) has the molecular formula C30H48N4O5 and a molecular weight of 544.74 g/mol. Its IUPAC name is 2-[[(E)-1-[(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethylideneamino]oxycarbonyl-[2-[2-(methylamino)ethylamino]ethyl]amino]ethyl formate.

Molecular Properties

• Compound Name: 2-[[(E)-1-[(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethylideneamino]oxycarbonyl-[2-[2-(methylamino)ethylamino]ethyl]amino]ethyl formate
• PubChem CID: 176615097
• Molecular Formula: C30H48N4O5
• Molecular Weight: 544.74 g/mol
• Exact Mass: 544.36
• IUPAC Name: 2-[[(E)-1-[(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethylideneamino]oxycarbonyl-[2-[2-(methylamino)ethylamino]ethyl]amino]ethyl formate
• SMILES: CNCCNCCN(CCOC=O)C(=O)O/N=C(\C)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C
• InChI: InChI=1S/C30H48N4O5/c1-21(33-39-28(37)34(17-18-38-20-35)16-15-32-14-13-31-4)25-7-8-26-24-6-5-22-19-23(36)9-11-29(22,2)27(24)10-12-30(25,26)3/h19-20,24-27,31-32H,5-18H2,1-4H3/b33-21+/t24-,25+,26-,27-,29-,30+/m0/s1
• InChIKey: PLVZPFXIUOUKGZ-SNAFYEAJSA-N
• XLogP: 3.93
• TPSA: 109.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.74
LogP ≤ 5	3.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[(E)-1-[(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethylideneamino]oxycarbonyl-[2-[2-(methylamino)ethylamino]ethyl]amino]ethyl formate?

The IUPAC name of 2-[[(E)-1-[(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethylideneamino]oxycarbonyl-[2-[2-(methylamino)ethylamino]ethyl]amino]ethyl formate (CID 176615097) is 2-[[(E)-1-[(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethylideneamino]oxycarbonyl-[2-[2-(methylamino)ethylamino]ethyl]amino]ethyl formate.

What is the SMILES notation for 2-[[(E)-1-[(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethylideneamino]oxycarbonyl-[2-[2-(methylamino)ethylamino]ethyl]amino]ethyl formate?

The canonical SMILES for 2-[[(E)-1-[(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethylideneamino]oxycarbonyl-[2-[2-(methylamino)ethylamino]ethyl]amino]ethyl formate is CNCCNCCN(CCOC=O)C(=O)O/N=C(\C)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C.

What is the InChIKey of 2-[[(E)-1-[(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethylideneamino]oxycarbonyl-[2-[2-(methylamino)ethylamino]ethyl]amino]ethyl formate?

The InChIKey is PLVZPFXIUOUKGZ-SNAFYEAJSA-N. The full InChI is InChI=1S/C30H48N4O5/c1-21(33-39-28(37)34(17-18-38-20-35)16-15-32-14-13-31-4)25-7-8-26-24-6-5-22-19-23(36)9-11-29(22,2)27(24)10-12-30(25,26)3/h19-20,24-27,31-32H,5-18H2,1-4H3/b33-21+/t24-,25+,26-,27-,29-,30+/m0/s1.

What are the key properties of 2-[[(E)-1-[(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethylideneamino]oxycarbonyl-[2-[2-(methylamino)ethylamino]ethyl]amino]ethyl formate?

2-[[(E)-1-[(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethylideneamino]oxycarbonyl-[2-[2-(methylamino)ethylamino]ethyl]amino]ethyl formate has a molecular weight of 544.74 g/mol, XLogP of 3.93, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(E)-1-[(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethylideneamino]oxycarbonyl-[2-[2-(methylamino)ethylamino]ethyl]amino]ethyl formate is sourced from PubChem (CID 176615097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).