ethyl 3-[6-[[(3S,10R,13R)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonylamino]hexanoyl-(2-ethoxy-2-oxoethyl)amino]propanoate

C43H72N2O7 — CID 118686444

About ethyl 3-[6-[[(3S,10R,13R)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonylamino]hexanoyl-(2-ethoxy-2-oxoethyl)amino]propanoate

ethyl 3-[6-[[(3S,10R,13R)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonylamino]hexanoyl-(2-ethoxy-2-oxoethyl)amino]propanoate (PubChem CID 118686444) has the molecular formula C43H72N2O7 and a molecular weight of 729.06 g/mol. Its IUPAC name is ethyl 3-[6-[[(3S,10R,13R)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonylamino]hexanoyl-(2-ethoxy-2-oxoethyl)amino]propanoate.

Molecular Properties

• Compound Name: ethyl 3-[6-[[(3S,10R,13R)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonylamino]hexanoyl-(2-ethoxy-2-oxoethyl)amino]propanoate
• PubChem CID: 118686444
• Molecular Formula: C43H72N2O7
• Molecular Weight: 729.06 g/mol
• Exact Mass: 728.53
• IUPAC Name: ethyl 3-[6-[[(3S,10R,13R)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonylamino]hexanoyl-(2-ethoxy-2-oxoethyl)amino]propanoate
• SMILES: CCOC(=O)CCN(CC(=O)OCC)C(=O)CCCCCNC(=O)O[C@H]1CC[C@@]2(C)C(=CCC3C4CCC([C@@H](C)CCCC(C)C)[C@@]4(C)CCC32)C1
• InChI: InChI=1S/C43H72N2O7/c1-8-50-39(47)23-27-45(29-40(48)51-9-2)38(46)16-11-10-12-26-44-41(49)52-33-21-24-42(6)32(28-33)17-18-34-36-20-19-35(31(5)15-13-14-30(3)4)43(36,7)25-22-37(34)42/h17,30-31,33-37H,8-16,18-29H2,1-7H3,(H,44,49)/t31-,33-,34?,35?,36?,37?,42-,43+/m0/s1
• InChIKey: PHAADKIAVZTTNS-KSTIFYICSA-N
• XLogP: 9.03
• TPSA: 111.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 19
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	729.06
LogP ≤ 5	9.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[6-[[(3S,10R,13R)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonylamino]hexanoyl-(2-ethoxy-2-oxoethyl)amino]propanoate?

The IUPAC name of ethyl 3-[6-[[(3S,10R,13R)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonylamino]hexanoyl-(2-ethoxy-2-oxoethyl)amino]propanoate (CID 118686444) is ethyl 3-[6-[[(3S,10R,13R)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonylamino]hexanoyl-(2-ethoxy-2-oxoethyl)amino]propanoate.

What is the SMILES notation for ethyl 3-[6-[[(3S,10R,13R)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonylamino]hexanoyl-(2-ethoxy-2-oxoethyl)amino]propanoate?

The canonical SMILES for ethyl 3-[6-[[(3S,10R,13R)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonylamino]hexanoyl-(2-ethoxy-2-oxoethyl)amino]propanoate is CCOC(=O)CCN(CC(=O)OCC)C(=O)CCCCCNC(=O)O[C@H]1CC[C@@]2(C)C(=CCC3C4CCC([C@@H](C)CCCC(C)C)[C@@]4(C)CCC32)C1.

What is the InChIKey of ethyl 3-[6-[[(3S,10R,13R)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonylamino]hexanoyl-(2-ethoxy-2-oxoethyl)amino]propanoate?

The InChIKey is PHAADKIAVZTTNS-KSTIFYICSA-N. The full InChI is InChI=1S/C43H72N2O7/c1-8-50-39(47)23-27-45(29-40(48)51-9-2)38(46)16-11-10-12-26-44-41(49)52-33-21-24-42(6)32(28-33)17-18-34-36-20-19-35(31(5)15-13-14-30(3)4)43(36,7)25-22-37(34)42/h17,30-31,33-37H,8-16,18-29H2,1-7H3,(H,44,49)/t31-,33-,34?,35?,36?,37?,42-,43+/m0/s1.

What are the key properties of ethyl 3-[6-[[(3S,10R,13R)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonylamino]hexanoyl-(2-ethoxy-2-oxoethyl)amino]propanoate?

ethyl 3-[6-[[(3S,10R,13R)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonylamino]hexanoyl-(2-ethoxy-2-oxoethyl)amino]propanoate has a molecular weight of 729.06 g/mol, XLogP of 9.03, 19 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[6-[[(3S,10R,13R)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonylamino]hexanoyl-(2-ethoxy-2-oxoethyl)amino]propanoate is sourced from PubChem (CID 118686444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).