[(8S,9R,10S,11S,13S,16S,17R)-17-[2-[(2-aminoethylamino)methoxy]acetyl]-9-chloro-3,11-dihydroxy-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydro-3H-cyclopenta[a]phenanthren-17-yl] propanoate

C28H43ClN2O6 — CID 167141062

About [(8S,9R,10S,11S,13S,16S,17R)-17-[2-[(2-aminoethylamino)methoxy]acetyl]-9-chloro-3,11-dihydroxy-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydro-3H-cyclopenta[a]phenanthren-17-yl] propanoate

[(8S,9R,10S,11S,13S,16S,17R)-17-[2-[(2-aminoethylamino)methoxy]acetyl]-9-chloro-3,11-dihydroxy-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydro-3H-cyclopenta[a]phenanthren-17-yl] propanoate (PubChem CID 167141062) has the molecular formula C28H43ClN2O6 and a molecular weight of 539.11 g/mol. Its IUPAC name is [(8S,9R,10S,11S,13S,16S,17R)-17-[2-[(2-aminoethylamino)methoxy]acetyl]-9-chloro-3,11-dihydroxy-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydro-3H-cyclopenta[a]phenanthren-17-yl] propanoate.

Molecular Properties

• Compound Name: [(8S,9R,10S,11S,13S,16S,17R)-17-[2-[(2-aminoethylamino)methoxy]acetyl]-9-chloro-3,11-dihydroxy-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydro-3H-cyclopenta[a]phenanthren-17-yl] propanoate
• PubChem CID: 167141062
• Molecular Formula: C28H43ClN2O6
• Molecular Weight: 539.11 g/mol
• Exact Mass: 538.28
• IUPAC Name: [(8S,9R,10S,11S,13S,16S,17R)-17-[2-[(2-aminoethylamino)methoxy]acetyl]-9-chloro-3,11-dihydroxy-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydro-3H-cyclopenta[a]phenanthren-17-yl] propanoate
• SMILES: CCC(=O)O[C@]1(C(=O)COCNCCN)[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/C28H43ClN2O6/c1-5-24(35)37-28(23(34)15-36-16-31-11-10-30)17(2)12-21-20-7-6-18-13-19(32)8-9-25(18,3)27(20,29)22(33)14-26(21,28)4/h8-9,13,17,19-22,31-33H,5-7,10-12,14-16,30H2,1-4H3/t17-,19?,20-,21?,22-,25-,26-,27-,28-/m0/s1
• InChIKey: QZWKUCUBHWITTI-UAVLHCANSA-N
• XLogP: 2.45
• TPSA: 131.11 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.11
LogP ≤ 5	2.45
H-Bond Donors ≤ 5	4
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(8S,9R,10S,11S,13S,16S,17R)-17-[2-[(2-aminoethylamino)methoxy]acetyl]-9-chloro-3,11-dihydroxy-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydro-3H-cyclopenta[a]phenanthren-17-yl] propanoate?

The IUPAC name of [(8S,9R,10S,11S,13S,16S,17R)-17-[2-[(2-aminoethylamino)methoxy]acetyl]-9-chloro-3,11-dihydroxy-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydro-3H-cyclopenta[a]phenanthren-17-yl] propanoate (CID 167141062) is [(8S,9R,10S,11S,13S,16S,17R)-17-[2-[(2-aminoethylamino)methoxy]acetyl]-9-chloro-3,11-dihydroxy-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydro-3H-cyclopenta[a]phenanthren-17-yl] propanoate.

What is the SMILES notation for [(8S,9R,10S,11S,13S,16S,17R)-17-[2-[(2-aminoethylamino)methoxy]acetyl]-9-chloro-3,11-dihydroxy-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydro-3H-cyclopenta[a]phenanthren-17-yl] propanoate?

The canonical SMILES for [(8S,9R,10S,11S,13S,16S,17R)-17-[2-[(2-aminoethylamino)methoxy]acetyl]-9-chloro-3,11-dihydroxy-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydro-3H-cyclopenta[a]phenanthren-17-yl] propanoate is CCC(=O)O[C@]1(C(=O)COCNCCN)[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)-17-[2-[(2-aminoethylamino)methoxy]acetyl]-9-chloro-3,11-dihydroxy-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydro-3H-cyclopenta[a]phenanthren-17-yl] propanoate?

The InChIKey is QZWKUCUBHWITTI-UAVLHCANSA-N. The full InChI is InChI=1S/C28H43ClN2O6/c1-5-24(35)37-28(23(34)15-36-16-31-11-10-30)17(2)12-21-20-7-6-18-13-19(32)8-9-25(18,3)27(20,29)22(33)14-26(21,28)4/h8-9,13,17,19-22,31-33H,5-7,10-12,14-16,30H2,1-4H3/t17-,19?,20-,21?,22-,25-,26-,27-,28-/m0/s1.

What are the key properties of [(8S,9R,10S,11S,13S,16S,17R)-17-[2-[(2-aminoethylamino)methoxy]acetyl]-9-chloro-3,11-dihydroxy-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydro-3H-cyclopenta[a]phenanthren-17-yl] propanoate?

[(8S,9R,10S,11S,13S,16S,17R)-17-[2-[(2-aminoethylamino)methoxy]acetyl]-9-chloro-3,11-dihydroxy-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydro-3H-cyclopenta[a]phenanthren-17-yl] propanoate has a molecular weight of 539.11 g/mol, XLogP of 2.45, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(8S,9R,10S,11S,13S,16S,17R)-17-[2-[(2-aminoethylamino)methoxy]acetyl]-9-chloro-3,11-dihydroxy-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydro-3H-cyclopenta[a]phenanthren-17-yl] propanoate is sourced from PubChem (CID 167141062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).