[(8S,9R,10S,11S,13S,16S,17R)-9-chloro-17-[2-[[[2-[[(2S)-2-[[2-[[2-[3-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]propanoylamino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]methoxy]acetyl]-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] propanoate

C57H76ClN7O17 — CID 167141075

About [(8S,9R,10S,11S,13S,16S,17R)-9-chloro-17-[2-[[[2-[[(2S)-2-[[2-[[2-[3-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]propanoylamino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]methoxy]acetyl]-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,16S,17R)-9-chloro-17-[2-[[[2-[[(2S)-2-[[2-[[2-[3-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]propanoylamino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]methoxy]acetyl]-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] propanoate (PubChem CID 167141075) has the molecular formula C57H76ClN7O17 and a molecular weight of 1166.72 g/mol. Its IUPAC name is [(8S,9R,10S,11S,13S,16S,17R)-9-chloro-17-[2-[[[2-[[(2S)-2-[[2-[[2-[3-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]propanoylamino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]methoxy]acetyl]-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,16S,17R)-9-chloro-17-[2-[[[2-[[(2S)-2-[[2-[[2-[3-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]propanoylamino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]methoxy]acetyl]-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] propanoate
• PubChem CID: 167141075
• Molecular Formula: C57H76ClN7O17
• Molecular Weight: 1166.72 g/mol
• Exact Mass: 1165.50
• IUPAC Name: [(8S,9R,10S,11S,13S,16S,17R)-9-chloro-17-[2-[[[2-[[(2S)-2-[[2-[[2-[3-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]propanoylamino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]methoxy]acetyl]-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)CNC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)CNC(=O)CCOCCOCCOCCNC(=O)CCN2C(=O)C=CC2=O)[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/C57H76ClN7O17/c1-5-52(76)82-57(36(2)27-41-40-12-11-38-29-39(66)15-18-54(38,3)56(40,58)43(67)30-55(41,57)4)44(68)34-81-35-63-48(72)32-62-53(77)42(28-37-9-7-6-8-10-37)64-49(73)33-61-47(71)31-60-46(70)17-21-78-23-25-80-26-24-79-22-19-59-45(69)16-20-65-50(74)13-14-51(65)75/h6-10,13-15,18,29,36,40-43,67H,5,11-12,16-17,19-28,30-35H2,1-4H3,(H,59,69)(H,60,70)(H,61,71)(H,62,77)(H,63,72)(H,64,73)/t36-,40-,41?,42-,43-,54-,55-,56-,57-/m0/s1
• InChIKey: AONPQZGJOAYFEA-CQEWNZJZSA-N
• XLogP: 0.17
• TPSA: 329.57 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 17
• Rotatable Bonds: 32
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1166.72
LogP ≤ 5	0.17
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	17

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': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(8S,9R,10S,11S,13S,16S,17R)-9-chloro-17-[2-[[[2-[[(2S)-2-[[2-[[2-[3-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]propanoylamino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]methoxy]acetyl]-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,16S,17R)-9-chloro-17-[2-[[[2-[[(2S)-2-[[2-[[2-[3-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]propanoylamino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]methoxy]acetyl]-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] propanoate (CID 167141075) is [(8S,9R,10S,11S,13S,16S,17R)-9-chloro-17-[2-[[[2-[[(2S)-2-[[2-[[2-[3-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]propanoylamino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]methoxy]acetyl]-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,16S,17R)-9-chloro-17-[2-[[[2-[[(2S)-2-[[2-[[2-[3-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]propanoylamino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]methoxy]acetyl]-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,16S,17R)-9-chloro-17-[2-[[[2-[[(2S)-2-[[2-[[2-[3-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]propanoylamino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]methoxy]acetyl]-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)CNC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)CNC(=O)CCOCCOCCOCCNC(=O)CCN2C(=O)C=CC2=O)[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-17-[2-[[[2-[[(2S)-2-[[2-[[2-[3-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]propanoylamino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]methoxy]acetyl]-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 AONPQZGJOAYFEA-CQEWNZJZSA-N. The full InChI is InChI=1S/C57H76ClN7O17/c1-5-52(76)82-57(36(2)27-41-40-12-11-38-29-39(66)15-18-54(38,3)56(40,58)43(67)30-55(41,57)4)44(68)34-81-35-63-48(72)32-62-53(77)42(28-37-9-7-6-8-10-37)64-49(73)33-61-47(71)31-60-46(70)17-21-78-23-25-80-26-24-79-22-19-59-45(69)16-20-65-50(74)13-14-51(65)75/h6-10,13-15,18,29,36,40-43,67H,5,11-12,16-17,19-28,30-35H2,1-4H3,(H,59,69)(H,60,70)(H,61,71)(H,62,77)(H,63,72)(H,64,73)/t36-,40-,41?,42-,43-,54-,55-,56-,57-/m0/s1.

What are the key properties of [(8S,9R,10S,11S,13S,16S,17R)-9-chloro-17-[2-[[[2-[[(2S)-2-[[2-[[2-[3-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]propanoylamino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]methoxy]acetyl]-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,16S,17R)-9-chloro-17-[2-[[[2-[[(2S)-2-[[2-[[2-[3-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]propanoylamino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]methoxy]acetyl]-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 1166.72 g/mol, XLogP of 0.17, 32 rotatable bonds, 7 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for [(8S,9R,10S,11S,13S,16S,17R)-9-chloro-17-[2-[[[2-[[(2S)-2-[[2-[[2-[3-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]propanoylamino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]methoxy]acetyl]-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 167141075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).