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

C28H39ClN2O7 — CID 167141212

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

[(8S,9R,10S,11S,13S,14S,16S,17R)-17-[2-[[(2-aminoacetyl)amino]methoxy]acetyl]-9-chloro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] propanoate (PubChem CID 167141212) has the molecular formula C28H39ClN2O7 and a molecular weight of 551.08 g/mol. Its IUPAC name is [(8S,9R,10S,11S,13S,14S,16S,17R)-17-[2-[[(2-aminoacetyl)amino]methoxy]acetyl]-9-chloro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] propanoate.

Molecular Properties

• Compound Name: [(8S,9R,10S,11S,13S,14S,16S,17R)-17-[2-[[(2-aminoacetyl)amino]methoxy]acetyl]-9-chloro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] propanoate
• PubChem CID: 167141212
• Molecular Formula: C28H39ClN2O7
• Molecular Weight: 551.08 g/mol
• Exact Mass: 550.24
• IUPAC Name: [(8S,9R,10S,11S,13S,14S,16S,17R)-17-[2-[[(2-aminoacetyl)amino]methoxy]acetyl]-9-chloro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] propanoate
• SMILES: CCC(=O)O[C@]1(C(=O)COCNC(=O)CN)[C@@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(Cl)[C@@H](O)C[C@@]21C
• InChI: InChI=1S/C28H39ClN2O7/c1-5-24(36)38-28(22(34)14-37-15-31-23(35)13-30)16(2)10-20-19-7-6-17-11-18(32)8-9-25(17,3)27(19,29)21(33)12-26(20,28)4/h8-9,11,16,19-21,33H,5-7,10,12-15,30H2,1-4H3,(H,31,35)/t16-,19-,20-,21-,25-,26-,27-,28-/m0/s1
• InChIKey: MDVRUTZMWCZSEV-XYWKZLDCSA-N
• XLogP: 2.18
• TPSA: 145.02 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.08
LogP ≤ 5	2.18
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,14S,16S,17R)-17-[2-[[(2-aminoacetyl)amino]methoxy]acetyl]-9-chloro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] propanoate?

The IUPAC name of [(8S,9R,10S,11S,13S,14S,16S,17R)-17-[2-[[(2-aminoacetyl)amino]methoxy]acetyl]-9-chloro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] propanoate (CID 167141212) is [(8S,9R,10S,11S,13S,14S,16S,17R)-17-[2-[[(2-aminoacetyl)amino]methoxy]acetyl]-9-chloro-11-hydroxy-10,13,16-trimethyl-3-oxo-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,14S,16S,17R)-17-[2-[[(2-aminoacetyl)amino]methoxy]acetyl]-9-chloro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] propanoate?

The canonical SMILES for [(8S,9R,10S,11S,13S,14S,16S,17R)-17-[2-[[(2-aminoacetyl)amino]methoxy]acetyl]-9-chloro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] propanoate is CCC(=O)O[C@]1(C(=O)COCNC(=O)CN)[C@@H](C)C[C@H]2[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,14S,16S,17R)-17-[2-[[(2-aminoacetyl)amino]methoxy]acetyl]-9-chloro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] propanoate?

The InChIKey is MDVRUTZMWCZSEV-XYWKZLDCSA-N. The full InChI is InChI=1S/C28H39ClN2O7/c1-5-24(36)38-28(22(34)14-37-15-31-23(35)13-30)16(2)10-20-19-7-6-17-11-18(32)8-9-25(17,3)27(19,29)21(33)12-26(20,28)4/h8-9,11,16,19-21,33H,5-7,10,12-15,30H2,1-4H3,(H,31,35)/t16-,19-,20-,21-,25-,26-,27-,28-/m0/s1.

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

[(8S,9R,10S,11S,13S,14S,16S,17R)-17-[2-[[(2-aminoacetyl)amino]methoxy]acetyl]-9-chloro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] propanoate has a molecular weight of 551.08 g/mol, XLogP of 2.18, 8 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,14S,16S,17R)-17-[2-[[(2-aminoacetyl)amino]methoxy]acetyl]-9-chloro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] propanoate is sourced from PubChem (CID 167141212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).