(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-(2,5-dioxopyrrol-1-yl)propanoylamino]acetyl]amino]-5-oxopentanoic acid

C44H57ClN6O15 — CID 167141299

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-(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-(2,5-dioxopyrrol-1-yl)propanoylamino]acetyl]amino]-5-oxopentanoic acid (PubChem CID 167141299) has the molecular formula C44H57ClN6O15 and a molecular weight of 945.42 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-(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-(2,5-dioxopyrrol-1-yl)propanoylamino]acetyl]amino]-5-oxopentanoic acid
• PubChem CID: 167141299
• Molecular Formula: C44H57ClN6O15
• Molecular Weight: 945.42 g/mol
• Exact Mass: 944.36
• 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-(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=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/C44H57ClN6O15/c1-5-39(63)66-44(24(2)16-28-27-7-6-25-17-26(52)12-14-41(25,3)43(27,45)30(53)18-42(28,44)4)31(54)22-65-23-49-34(57)19-47-33(56)20-48-40(64)29(8-11-38(61)62)50-35(58)21-46-32(55)13-15-51-36(59)9-10-37(51)60/h9-10,12,14,17,24,27-30,53H,5-8,11,13,15-16,18-23H2,1-4H3,(H,46,55)(H,47,56)(H,48,64)(H,49,57)(H,50,58)(H,61,62)/t24-,27-,28?,29-,30-,41-,42-,43-,44-/m0/s1
• InChIKey: XZYUWUBAASCFOV-UGVAHXDESA-N
• XLogP: -0.76
• TPSA: 310.08 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 14
• Rotatable Bonds: 21
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	945.42
LogP ≤ 5	-0.76
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-(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-(2,5-dioxopyrrol-1-yl)propanoylamino]acetyl]amino]-5-oxopentanoic acid (CID 167141299) 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-(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-(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-(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=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-[[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-(2,5-dioxopyrrol-1-yl)propanoylamino]acetyl]amino]-5-oxopentanoic acid?

The InChIKey is XZYUWUBAASCFOV-UGVAHXDESA-N. The full InChI is InChI=1S/C44H57ClN6O15/c1-5-39(63)66-44(24(2)16-28-27-7-6-25-17-26(52)12-14-41(25,3)43(27,45)30(53)18-42(28,44)4)31(54)22-65-23-49-34(57)19-47-33(56)20-48-40(64)29(8-11-38(61)62)50-35(58)21-46-32(55)13-15-51-36(59)9-10-37(51)60/h9-10,12,14,17,24,27-30,53H,5-8,11,13,15-16,18-23H2,1-4H3,(H,46,55)(H,47,56)(H,48,64)(H,49,57)(H,50,58)(H,61,62)/t24-,27-,28?,29-,30-,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-(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-(2,5-dioxopyrrol-1-yl)propanoylamino]acetyl]amino]-5-oxopentanoic acid has a molecular weight of 945.42 g/mol, XLogP of -0.76, 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-(2,5-dioxopyrrol-1-yl)propanoylamino]acetyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 167141299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).