[(8S,9R,10S,11S,13S,16S,17R)-9-chloro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-[2-[[3-(propan-2-ylamino)propylamino]methoxy]acetyl]-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] propanoate

C32H49ClN2O6 — CID 167141113

About [(8S,9R,10S,11S,13S,16S,17R)-9-chloro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-[2-[[3-(propan-2-ylamino)propylamino]methoxy]acetyl]-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] propanoate

[(8S,9R,10S,11S,13S,16S,17R)-9-chloro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-[2-[[3-(propan-2-ylamino)propylamino]methoxy]acetyl]-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] propanoate (PubChem CID 167141113) has the molecular formula C32H49ClN2O6 and a molecular weight of 593.21 g/mol. Its IUPAC name is [(8S,9R,10S,11S,13S,16S,17R)-9-chloro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-[2-[[3-(propan-2-ylamino)propylamino]methoxy]acetyl]-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] propanoate.

Molecular Properties

• Compound Name: [(8S,9R,10S,11S,13S,16S,17R)-9-chloro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-[2-[[3-(propan-2-ylamino)propylamino]methoxy]acetyl]-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] propanoate
• PubChem CID: 167141113
• Molecular Formula: C32H49ClN2O6
• Molecular Weight: 593.21 g/mol
• Exact Mass: 592.33
• IUPAC Name: [(8S,9R,10S,11S,13S,16S,17R)-9-chloro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-[2-[[3-(propan-2-ylamino)propylamino]methoxy]acetyl]-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] propanoate
• SMILES: CCC(=O)O[C@]1(C(=O)COCNCCCNC(C)C)[C@@H](C)CC2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(Cl)[C@@H](O)C[C@@]21C
• InChI: InChI=1S/C32H49ClN2O6/c1-7-28(39)41-32(27(38)18-40-19-34-13-8-14-35-20(2)3)21(4)15-25-24-10-9-22-16-23(36)11-12-29(22,5)31(24,33)26(37)17-30(25,32)6/h11-12,16,20-21,24-26,34-35,37H,7-10,13-15,17-19H2,1-6H3/t21-,24-,25?,26-,29-,30-,31-,32-/m0/s1
• InChIKey: VDTIOYIFKYKGDA-UDRIHHEOSA-N
• XLogP: 4.09
• TPSA: 113.96 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	593.21
LogP ≤ 5	4.09
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(8S,9R,10S,11S,13S,16S,17R)-9-chloro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-[2-[[3-(propan-2-ylamino)propylamino]methoxy]acetyl]-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] propanoate?

The IUPAC name of [(8S,9R,10S,11S,13S,16S,17R)-9-chloro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-[2-[[3-(propan-2-ylamino)propylamino]methoxy]acetyl]-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] propanoate (CID 167141113) is [(8S,9R,10S,11S,13S,16S,17R)-9-chloro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-[2-[[3-(propan-2-ylamino)propylamino]methoxy]acetyl]-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] propanoate.

What is the SMILES notation for [(8S,9R,10S,11S,13S,16S,17R)-9-chloro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-[2-[[3-(propan-2-ylamino)propylamino]methoxy]acetyl]-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] propanoate?

The canonical SMILES for [(8S,9R,10S,11S,13S,16S,17R)-9-chloro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-[2-[[3-(propan-2-ylamino)propylamino]methoxy]acetyl]-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] propanoate is CCC(=O)O[C@]1(C(=O)COCNCCCNC(C)C)[C@@H](C)CC2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(Cl)[C@@H](O)C[C@@]21C.

What is the InChIKey of [(8S,9R,10S,11S,13S,16S,17R)-9-chloro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-[2-[[3-(propan-2-ylamino)propylamino]methoxy]acetyl]-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] propanoate?

The InChIKey is VDTIOYIFKYKGDA-UDRIHHEOSA-N. The full InChI is InChI=1S/C32H49ClN2O6/c1-7-28(39)41-32(27(38)18-40-19-34-13-8-14-35-20(2)3)21(4)15-25-24-10-9-22-16-23(36)11-12-29(22,5)31(24,33)26(37)17-30(25,32)6/h11-12,16,20-21,24-26,34-35,37H,7-10,13-15,17-19H2,1-6H3/t21-,24-,25?,26-,29-,30-,31-,32-/m0/s1.

What are the key properties of [(8S,9R,10S,11S,13S,16S,17R)-9-chloro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-[2-[[3-(propan-2-ylamino)propylamino]methoxy]acetyl]-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] propanoate?

[(8S,9R,10S,11S,13S,16S,17R)-9-chloro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-[2-[[3-(propan-2-ylamino)propylamino]methoxy]acetyl]-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] propanoate has a molecular weight of 593.21 g/mol, XLogP of 4.09, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(8S,9R,10S,11S,13S,16S,17R)-9-chloro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-[2-[[3-(propan-2-ylamino)propylamino]methoxy]acetyl]-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] propanoate is sourced from PubChem (CID 167141113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).