(4S)-5-[[2-[[2-[(8S,9R,10S,11S,13S,16S,17R)-9-chloro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-propanoyloxy-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]methylamino]-2-oxoethyl]amino]-4-[3-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-5-oxopentanoic acid

C51H72ClN5O18 — CID 167141303

About (4S)-5-[[2-[[2-[(8S,9R,10S,11S,13S,16S,17R)-9-chloro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-propanoyloxy-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]methylamino]-2-oxoethyl]amino]-4-[3-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-5-oxopentanoic acid

(4S)-5-[[2-[[2-[(8S,9R,10S,11S,13S,16S,17R)-9-chloro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-propanoyloxy-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]methylamino]-2-oxoethyl]amino]-4-[3-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-5-oxopentanoic acid (PubChem CID 167141303) has the molecular formula C51H72ClN5O18 and a molecular weight of 1078.61 g/mol. Its IUPAC name is (4S)-5-[[2-[[2-[(8S,9R,10S,11S,13S,16S,17R)-9-chloro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-propanoyloxy-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]methylamino]-2-oxoethyl]amino]-4-[3-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (4S)-5-[[2-[[2-[(8S,9R,10S,11S,13S,16S,17R)-9-chloro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-propanoyloxy-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]methylamino]-2-oxoethyl]amino]-4-[3-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-5-oxopentanoic acid
• PubChem CID: 167141303
• Molecular Formula: C51H72ClN5O18
• Molecular Weight: 1078.61 g/mol
• Exact Mass: 1077.46
• IUPAC Name: (4S)-5-[[2-[[2-[(8S,9R,10S,11S,13S,16S,17R)-9-chloro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-propanoyloxy-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]methylamino]-2-oxoethyl]amino]-4-[3-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-5-oxopentanoic acid
• SMILES: CCC(=O)O[C@]1(C(=O)COCNC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)CCOCCOCCOCCOCCNC(=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/C51H72ClN5O18/c1-5-46(68)75-51(32(2)26-36-35-7-6-33-27-34(58)12-15-48(33,3)50(35,52)38(59)28-49(36,51)4)39(60)30-74-31-55-42(63)29-54-47(69)37(8-11-45(66)67)56-41(62)14-18-70-20-22-72-24-25-73-23-21-71-19-16-53-40(61)13-17-57-43(64)9-10-44(57)65/h9-10,12,15,27,32,35-38,59H,5-8,11,13-14,16-26,28-31H2,1-4H3,(H,53,61)(H,54,69)(H,55,63)(H,56,62)(H,66,67)/t32-,35-,36?,37-,38-,48-,49-,50-,51-/m0/s1
• InChIKey: BIWCZRKCVLTYMC-UTFVRDCHSA-N
• XLogP: 0.58
• TPSA: 317.90 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 17
• Rotatable Bonds: 32
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1078.61
LogP ≤ 5	0.58
H-Bond Donors ≤ 5	6
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 (4S)-5-[[2-[[2-[(8S,9R,10S,11S,13S,16S,17R)-9-chloro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-propanoyloxy-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]methylamino]-2-oxoethyl]amino]-4-[3-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-5-oxopentanoic acid?

The IUPAC name of (4S)-5-[[2-[[2-[(8S,9R,10S,11S,13S,16S,17R)-9-chloro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-propanoyloxy-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]methylamino]-2-oxoethyl]amino]-4-[3-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-5-oxopentanoic acid (CID 167141303) is (4S)-5-[[2-[[2-[(8S,9R,10S,11S,13S,16S,17R)-9-chloro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-propanoyloxy-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]methylamino]-2-oxoethyl]amino]-4-[3-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-5-oxopentanoic acid.

What is the SMILES notation for (4S)-5-[[2-[[2-[(8S,9R,10S,11S,13S,16S,17R)-9-chloro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-propanoyloxy-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]methylamino]-2-oxoethyl]amino]-4-[3-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-5-oxopentanoic acid?

The canonical SMILES for (4S)-5-[[2-[[2-[(8S,9R,10S,11S,13S,16S,17R)-9-chloro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-propanoyloxy-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]methylamino]-2-oxoethyl]amino]-4-[3-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-5-oxopentanoic acid is CCC(=O)O[C@]1(C(=O)COCNC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)CCOCCOCCOCCOCCNC(=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 (4S)-5-[[2-[[2-[(8S,9R,10S,11S,13S,16S,17R)-9-chloro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-propanoyloxy-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]methylamino]-2-oxoethyl]amino]-4-[3-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-5-oxopentanoic acid?

The InChIKey is BIWCZRKCVLTYMC-UTFVRDCHSA-N. The full InChI is InChI=1S/C51H72ClN5O18/c1-5-46(68)75-51(32(2)26-36-35-7-6-33-27-34(58)12-15-48(33,3)50(35,52)38(59)28-49(36,51)4)39(60)30-74-31-55-42(63)29-54-47(69)37(8-11-45(66)67)56-41(62)14-18-70-20-22-72-24-25-73-23-21-71-19-16-53-40(61)13-17-57-43(64)9-10-44(57)65/h9-10,12,15,27,32,35-38,59H,5-8,11,13-14,16-26,28-31H2,1-4H3,(H,53,61)(H,54,69)(H,55,63)(H,56,62)(H,66,67)/t32-,35-,36?,37-,38-,48-,49-,50-,51-/m0/s1.

What are the key properties of (4S)-5-[[2-[[2-[(8S,9R,10S,11S,13S,16S,17R)-9-chloro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-propanoyloxy-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]methylamino]-2-oxoethyl]amino]-4-[3-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-5-oxopentanoic acid?

(4S)-5-[[2-[[2-[(8S,9R,10S,11S,13S,16S,17R)-9-chloro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-propanoyloxy-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]methylamino]-2-oxoethyl]amino]-4-[3-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-5-oxopentanoic acid has a molecular weight of 1078.61 g/mol, XLogP of 0.58, 32 rotatable bonds, 6 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-5-[[2-[[2-[(8S,9R,10S,11S,13S,16S,17R)-9-chloro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-propanoyloxy-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]methylamino]-2-oxoethyl]amino]-4-[3-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-5-oxopentanoic acid is sourced from PubChem (CID 167141303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).