(4S)-5-[[2-[[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]-2-oxoethyl]amino]-4-[[2-[3-(3,4-dibromo-2,5-dioxopyrrol-1-yl)propanoylamino]acetyl]amino]-5-oxopentanoic acid

C44H55Br2ClN6O15 — CID 167141336

About (4S)-5-[[2-[[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]-2-oxoethyl]amino]-4-[[2-[3-(3,4-dibromo-2,5-dioxopyrrol-1-yl)propanoylamino]acetyl]amino]-5-oxopentanoic acid

(4S)-5-[[2-[[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]-2-oxoethyl]amino]-4-[[2-[3-(3,4-dibromo-2,5-dioxopyrrol-1-yl)propanoylamino]acetyl]amino]-5-oxopentanoic acid (PubChem CID 167141336) has the molecular formula C44H55Br2ClN6O15 and a molecular weight of 1103.21 g/mol. Its IUPAC name is (4S)-5-[[2-[[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]-2-oxoethyl]amino]-4-[[2-[3-(3,4-dibromo-2,5-dioxopyrrol-1-yl)propanoylamino]acetyl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (4S)-5-[[2-[[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]-2-oxoethyl]amino]-4-[[2-[3-(3,4-dibromo-2,5-dioxopyrrol-1-yl)propanoylamino]acetyl]amino]-5-oxopentanoic acid
• PubChem CID: 167141336
• Molecular Formula: C44H55Br2ClN6O15
• Molecular Weight: 1103.21 g/mol
• Exact Mass: 1100.18
• IUPAC Name: (4S)-5-[[2-[[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]-2-oxoethyl]amino]-4-[[2-[3-(3,4-dibromo-2,5-dioxopyrrol-1-yl)propanoylamino]acetyl]amino]-5-oxopentanoic acid
• SMILES: CCC(=O)O[C@]1(C(=O)COCNC(=O)CNC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)CCN2C(=O)C(Br)=C(Br)C2=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/C44H55Br2ClN6O15/c1-5-35(63)68-44(22(2)14-26-25-7-6-23-15-24(54)10-12-41(23,3)43(25,47)28(55)16-42(26,44)4)29(56)20-67-21-51-32(59)17-49-31(58)18-50-38(64)27(8-9-34(61)62)52-33(60)19-48-30(57)11-13-53-39(65)36(45)37(46)40(53)66/h10,12,15,22,25-28,55H,5-9,11,13-14,16-21H2,1-4H3,(H,48,57)(H,49,58)(H,50,64)(H,51,59)(H,52,60)(H,61,62)/t22-,25-,26?,27-,28-,41-,42-,43-,44-/m0/s1
• InChIKey: ZZWGMGIOHQEECK-WZTAIOBGSA-N
• XLogP: 0.68
• TPSA: 310.08 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 14
• Rotatable Bonds: 21
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1103.21
LogP ≤ 5	0.68
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	14

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-[[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]-2-oxoethyl]amino]-4-[[2-[3-(3,4-dibromo-2,5-dioxopyrrol-1-yl)propanoylamino]acetyl]amino]-5-oxopentanoic acid?

The IUPAC name of (4S)-5-[[2-[[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]-2-oxoethyl]amino]-4-[[2-[3-(3,4-dibromo-2,5-dioxopyrrol-1-yl)propanoylamino]acetyl]amino]-5-oxopentanoic acid (CID 167141336) is (4S)-5-[[2-[[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]-2-oxoethyl]amino]-4-[[2-[3-(3,4-dibromo-2,5-dioxopyrrol-1-yl)propanoylamino]acetyl]amino]-5-oxopentanoic acid.

What is the SMILES notation for (4S)-5-[[2-[[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]-2-oxoethyl]amino]-4-[[2-[3-(3,4-dibromo-2,5-dioxopyrrol-1-yl)propanoylamino]acetyl]amino]-5-oxopentanoic acid?

The canonical SMILES for (4S)-5-[[2-[[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]-2-oxoethyl]amino]-4-[[2-[3-(3,4-dibromo-2,5-dioxopyrrol-1-yl)propanoylamino]acetyl]amino]-5-oxopentanoic acid is CCC(=O)O[C@]1(C(=O)COCNC(=O)CNC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)CCN2C(=O)C(Br)=C(Br)C2=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-[[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]-2-oxoethyl]amino]-4-[[2-[3-(3,4-dibromo-2,5-dioxopyrrol-1-yl)propanoylamino]acetyl]amino]-5-oxopentanoic acid?

The InChIKey is ZZWGMGIOHQEECK-WZTAIOBGSA-N. The full InChI is InChI=1S/C44H55Br2ClN6O15/c1-5-35(63)68-44(22(2)14-26-25-7-6-23-15-24(54)10-12-41(23,3)43(25,47)28(55)16-42(26,44)4)29(56)20-67-21-51-32(59)17-49-31(58)18-50-38(64)27(8-9-34(61)62)52-33(60)19-48-30(57)11-13-53-39(65)36(45)37(46)40(53)66/h10,12,15,22,25-28,55H,5-9,11,13-14,16-21H2,1-4H3,(H,48,57)(H,49,58)(H,50,64)(H,51,59)(H,52,60)(H,61,62)/t22-,25-,26?,27-,28-,41-,42-,43-,44-/m0/s1.

What are the key properties of (4S)-5-[[2-[[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]-2-oxoethyl]amino]-4-[[2-[3-(3,4-dibromo-2,5-dioxopyrrol-1-yl)propanoylamino]acetyl]amino]-5-oxopentanoic acid?

(4S)-5-[[2-[[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]-2-oxoethyl]amino]-4-[[2-[3-(3,4-dibromo-2,5-dioxopyrrol-1-yl)propanoylamino]acetyl]amino]-5-oxopentanoic acid has a molecular weight of 1103.21 g/mol, XLogP of 0.68, 21 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-5-[[2-[[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]-2-oxoethyl]amino]-4-[[2-[3-(3,4-dibromo-2,5-dioxopyrrol-1-yl)propanoylamino]acetyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 167141336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).