[17-[2-[4-(2-amino-3-oxo-3-pentoxypropyl)phenoxy]carbonyloxyacetyl]-9-chloro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] pentanoate

C42H56ClNO10 — CID 90989632

About [17-[2-[4-(2-amino-3-oxo-3-pentoxypropyl)phenoxy]carbonyloxyacetyl]-9-chloro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] pentanoate

[17-[2-[4-(2-amino-3-oxo-3-pentoxypropyl)phenoxy]carbonyloxyacetyl]-9-chloro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] pentanoate (PubChem CID 90989632) has the molecular formula C42H56ClNO10 and a molecular weight of 770.36 g/mol. Its IUPAC name is [17-[2-[4-(2-amino-3-oxo-3-pentoxypropyl)phenoxy]carbonyloxyacetyl]-9-chloro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] pentanoate.

Molecular Properties

• Compound Name: [17-[2-[4-(2-amino-3-oxo-3-pentoxypropyl)phenoxy]carbonyloxyacetyl]-9-chloro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] pentanoate
• PubChem CID: 90989632
• Molecular Formula: C42H56ClNO10
• Molecular Weight: 770.36 g/mol
• Exact Mass: 769.36
• IUPAC Name: [17-[2-[4-(2-amino-3-oxo-3-pentoxypropyl)phenoxy]carbonyloxyacetyl]-9-chloro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] pentanoate
• SMILES: CCCCCOC(=O)C(N)Cc1ccc(OC(=O)OCC(=O)C2(OC(=O)CCCC)C(C)CC3C4CCC5=CC(=O)C=CC5(C)C4(Cl)C(O)CC32C)cc1
• InChI: InChI=1S/C42H56ClNO10/c1-6-8-10-20-51-37(49)33(44)22-27-12-15-30(16-13-27)53-38(50)52-25-35(47)42(54-36(48)11-9-7-2)26(3)21-32-31-17-14-28-23-29(45)18-19-39(28,4)41(31,43)34(46)24-40(32,42)5/h12-13,15-16,18-19,23,26,31-34,46H,6-11,14,17,20-22,24-25,44H2,1-5H3
• InChIKey: VNKBLIWUESDLBP-UHFFFAOYSA-N
• XLogP: 6.73
• TPSA: 168.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 15
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	770.36
LogP ≤ 5	6.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [17-[2-[4-(2-amino-3-oxo-3-pentoxypropyl)phenoxy]carbonyloxyacetyl]-9-chloro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] pentanoate?

The IUPAC name of [17-[2-[4-(2-amino-3-oxo-3-pentoxypropyl)phenoxy]carbonyloxyacetyl]-9-chloro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] pentanoate (CID 90989632) is [17-[2-[4-(2-amino-3-oxo-3-pentoxypropyl)phenoxy]carbonyloxyacetyl]-9-chloro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] pentanoate.

What is the SMILES notation for [17-[2-[4-(2-amino-3-oxo-3-pentoxypropyl)phenoxy]carbonyloxyacetyl]-9-chloro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] pentanoate?

The canonical SMILES for [17-[2-[4-(2-amino-3-oxo-3-pentoxypropyl)phenoxy]carbonyloxyacetyl]-9-chloro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] pentanoate is CCCCCOC(=O)C(N)Cc1ccc(OC(=O)OCC(=O)C2(OC(=O)CCCC)C(C)CC3C4CCC5=CC(=O)C=CC5(C)C4(Cl)C(O)CC32C)cc1.

What is the InChIKey of [17-[2-[4-(2-amino-3-oxo-3-pentoxypropyl)phenoxy]carbonyloxyacetyl]-9-chloro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] pentanoate?

The InChIKey is VNKBLIWUESDLBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H56ClNO10/c1-6-8-10-20-51-37(49)33(44)22-27-12-15-30(16-13-27)53-38(50)52-25-35(47)42(54-36(48)11-9-7-2)26(3)21-32-31-17-14-28-23-29(45)18-19-39(28,4)41(31,43)34(46)24-40(32,42)5/h12-13,15-16,18-19,23,26,31-34,46H,6-11,14,17,20-22,24-25,44H2,1-5H3.

What are the key properties of [17-[2-[4-(2-amino-3-oxo-3-pentoxypropyl)phenoxy]carbonyloxyacetyl]-9-chloro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] pentanoate?

[17-[2-[4-(2-amino-3-oxo-3-pentoxypropyl)phenoxy]carbonyloxyacetyl]-9-chloro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] pentanoate has a molecular weight of 770.36 g/mol, XLogP of 6.73, 15 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [17-[2-[4-(2-amino-3-oxo-3-pentoxypropyl)phenoxy]carbonyloxyacetyl]-9-chloro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] pentanoate is sourced from PubChem (CID 90989632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).