(2,5-dihydroxypyrrol-1-yl) 4-[2-[2-[2-[3-[[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonylamino]propoxy]ethoxy]ethoxy]ethylamino]-4-oxobutanoate

C45H73N3O10 — CID 123411507

About (2,5-dihydroxypyrrol-1-yl) 4-[2-[2-[2-[3-[[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonylamino]propoxy]ethoxy]ethoxy]ethylamino]-4-oxobutanoate

(2,5-dihydroxypyrrol-1-yl) 4-[2-[2-[2-[3-[[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonylamino]propoxy]ethoxy]ethoxy]ethylamino]-4-oxobutanoate (PubChem CID 123411507) has the molecular formula C45H73N3O10 and a molecular weight of 816.09 g/mol. Its IUPAC name is (2,5-dihydroxypyrrol-1-yl) 4-[2-[2-[2-[3-[[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonylamino]propoxy]ethoxy]ethoxy]ethylamino]-4-oxobutanoate.

Molecular Properties

• Compound Name: (2,5-dihydroxypyrrol-1-yl) 4-[2-[2-[2-[3-[[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonylamino]propoxy]ethoxy]ethoxy]ethylamino]-4-oxobutanoate
• PubChem CID: 123411507
• Molecular Formula: C45H73N3O10
• Molecular Weight: 816.09 g/mol
• Exact Mass: 815.53
• IUPAC Name: (2,5-dihydroxypyrrol-1-yl) 4-[2-[2-[2-[3-[[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonylamino]propoxy]ethoxy]ethoxy]ethylamino]-4-oxobutanoate
• SMILES: CC(C)CCCC(C)C1CCC2C3CC=C4CC(OC(=O)NCCCOCCOCCOCCNC(=O)CCC(=O)On5c(O)ccc5O)CCC4(C)C3CCC12C
• InChI: InChI=1S/C45H73N3O10/c1-31(2)8-6-9-32(3)36-12-13-37-35-11-10-33-30-34(18-20-44(33,4)38(35)19-21-45(36,37)5)57-43(53)47-22-7-24-54-26-28-56-29-27-55-25-23-46-39(49)14-17-42(52)58-48-40(50)15-16-41(48)51/h10,15-16,31-32,34-38,50-51H,6-9,11-14,17-30H2,1-5H3,(H,46,49)(H,47,53)
• InChIKey: ZPHAKMMHNWYUQU-UHFFFAOYSA-N
• XLogP: 7.33
• TPSA: 166.81 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 23
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	816.09
LogP ≤ 5	7.33
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2,5-dihydroxypyrrol-1-yl) 4-[2-[2-[2-[3-[[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonylamino]propoxy]ethoxy]ethoxy]ethylamino]-4-oxobutanoate?

The IUPAC name of (2,5-dihydroxypyrrol-1-yl) 4-[2-[2-[2-[3-[[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonylamino]propoxy]ethoxy]ethoxy]ethylamino]-4-oxobutanoate (CID 123411507) is (2,5-dihydroxypyrrol-1-yl) 4-[2-[2-[2-[3-[[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonylamino]propoxy]ethoxy]ethoxy]ethylamino]-4-oxobutanoate.

What is the SMILES notation for (2,5-dihydroxypyrrol-1-yl) 4-[2-[2-[2-[3-[[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonylamino]propoxy]ethoxy]ethoxy]ethylamino]-4-oxobutanoate?

The canonical SMILES for (2,5-dihydroxypyrrol-1-yl) 4-[2-[2-[2-[3-[[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonylamino]propoxy]ethoxy]ethoxy]ethylamino]-4-oxobutanoate is CC(C)CCCC(C)C1CCC2C3CC=C4CC(OC(=O)NCCCOCCOCCOCCNC(=O)CCC(=O)On5c(O)ccc5O)CCC4(C)C3CCC12C.

What is the InChIKey of (2,5-dihydroxypyrrol-1-yl) 4-[2-[2-[2-[3-[[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonylamino]propoxy]ethoxy]ethoxy]ethylamino]-4-oxobutanoate?

The InChIKey is ZPHAKMMHNWYUQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H73N3O10/c1-31(2)8-6-9-32(3)36-12-13-37-35-11-10-33-30-34(18-20-44(33,4)38(35)19-21-45(36,37)5)57-43(53)47-22-7-24-54-26-28-56-29-27-55-25-23-46-39(49)14-17-42(52)58-48-40(50)15-16-41(48)51/h10,15-16,31-32,34-38,50-51H,6-9,11-14,17-30H2,1-5H3,(H,46,49)(H,47,53).

What are the key properties of (2,5-dihydroxypyrrol-1-yl) 4-[2-[2-[2-[3-[[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonylamino]propoxy]ethoxy]ethoxy]ethylamino]-4-oxobutanoate?

(2,5-dihydroxypyrrol-1-yl) 4-[2-[2-[2-[3-[[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonylamino]propoxy]ethoxy]ethoxy]ethylamino]-4-oxobutanoate has a molecular weight of 816.09 g/mol, XLogP of 7.33, 23 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2,5-dihydroxypyrrol-1-yl) 4-[2-[2-[2-[3-[[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonylamino]propoxy]ethoxy]ethoxy]ethylamino]-4-oxobutanoate is sourced from PubChem (CID 123411507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).