[(8S,9R,10S,11S,13S,16S,17R)-9-chloro-17-[2-[[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[3-(3,4-dibromo-2,5-dioxopyrrol-1-yl)propanoylamino]-6-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]hexanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]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

C76H119Br2ClN8O27 — CID 167141329

About [(8S,9R,10S,11S,13S,16S,17R)-9-chloro-17-[2-[[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[3-(3,4-dibromo-2,5-dioxopyrrol-1-yl)propanoylamino]-6-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]hexanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]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-[[(2S)-2-[[(2S)-2-[[(2S)-2-[3-(3,4-dibromo-2,5-dioxopyrrol-1-yl)propanoylamino]-6-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]hexanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]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 167141329) has the molecular formula C76H119Br2ClN8O27 and a molecular weight of 1772.08 g/mol. Its IUPAC name is [(8S,9R,10S,11S,13S,16S,17R)-9-chloro-17-[2-[[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[3-(3,4-dibromo-2,5-dioxopyrrol-1-yl)propanoylamino]-6-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]hexanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]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-[[(2S)-2-[[(2S)-2-[[(2S)-2-[3-(3,4-dibromo-2,5-dioxopyrrol-1-yl)propanoylamino]-6-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]hexanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]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: 167141329
• Molecular Formula: C76H119Br2ClN8O27
• Molecular Weight: 1772.08 g/mol
• Exact Mass: 1768.62
• IUPAC Name: [(8S,9R,10S,11S,13S,16S,17R)-9-chloro-17-[2-[[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[3-(3,4-dibromo-2,5-dioxopyrrol-1-yl)propanoylamino]-6-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]hexanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]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](C)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCCCNC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOC)NC(=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/C76H119Br2ClN8O27/c1-9-64(94)114-76(50(2)44-57-56-14-13-54-45-55(88)15-18-73(54,6)75(56,79)59(89)46-74(57,76)7)60(90)48-113-49-82-63(93)47-81-67(95)51(3)83-68(96)52(4)84-69(97)53(5)85-70(98)58(86-62(92)16-20-87-71(99)65(77)66(78)72(87)100)12-10-11-19-80-61(91)17-21-102-24-25-104-28-29-106-32-33-108-36-37-110-40-41-112-43-42-111-39-38-109-35-34-107-31-30-105-27-26-103-23-22-101-8/h15,18,45,50-53,56-59,89H,9-14,16-17,19-44,46-49H2,1-8H3,(H,80,91)(H,81,95)(H,82,93)(H,83,96)(H,84,97)(H,85,98)(H,86,92)/t50-,51-,52-,53-,56-,57?,58-,59-,73-,74-,75-,76-/m0/s1
• InChIKey: RCVOUBHRVAATMU-BUJUSOMQSA-N
• XLogP: 1.60
• TPSA: 441.74 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 27
• Rotatable Bonds: 61
• Heavy Atoms: 114
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1772.08
LogP ≤ 5	1.60
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	27

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-[[(2S)-2-[[(2S)-2-[[(2S)-2-[3-(3,4-dibromo-2,5-dioxopyrrol-1-yl)propanoylamino]-6-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]hexanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]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-[[(2S)-2-[[(2S)-2-[[(2S)-2-[3-(3,4-dibromo-2,5-dioxopyrrol-1-yl)propanoylamino]-6-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]hexanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]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 167141329) is [(8S,9R,10S,11S,13S,16S,17R)-9-chloro-17-[2-[[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[3-(3,4-dibromo-2,5-dioxopyrrol-1-yl)propanoylamino]-6-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]hexanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]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-[[(2S)-2-[[(2S)-2-[[(2S)-2-[3-(3,4-dibromo-2,5-dioxopyrrol-1-yl)propanoylamino]-6-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]hexanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]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-[[(2S)-2-[[(2S)-2-[[(2S)-2-[3-(3,4-dibromo-2,5-dioxopyrrol-1-yl)propanoylamino]-6-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]hexanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]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](C)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCCCNC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOC)NC(=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 [(8S,9R,10S,11S,13S,16S,17R)-9-chloro-17-[2-[[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[3-(3,4-dibromo-2,5-dioxopyrrol-1-yl)propanoylamino]-6-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]hexanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]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 RCVOUBHRVAATMU-BUJUSOMQSA-N. The full InChI is InChI=1S/C76H119Br2ClN8O27/c1-9-64(94)114-76(50(2)44-57-56-14-13-54-45-55(88)15-18-73(54,6)75(56,79)59(89)46-74(57,76)7)60(90)48-113-49-82-63(93)47-81-67(95)51(3)83-68(96)52(4)84-69(97)53(5)85-70(98)58(86-62(92)16-20-87-71(99)65(77)66(78)72(87)100)12-10-11-19-80-61(91)17-21-102-24-25-104-28-29-106-32-33-108-36-37-110-40-41-112-43-42-111-39-38-109-35-34-107-31-30-105-27-26-103-23-22-101-8/h15,18,45,50-53,56-59,89H,9-14,16-17,19-44,46-49H2,1-8H3,(H,80,91)(H,81,95)(H,82,93)(H,83,96)(H,84,97)(H,85,98)(H,86,92)/t50-,51-,52-,53-,56-,57?,58-,59-,73-,74-,75-,76-/m0/s1.

What are the key properties of [(8S,9R,10S,11S,13S,16S,17R)-9-chloro-17-[2-[[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[3-(3,4-dibromo-2,5-dioxopyrrol-1-yl)propanoylamino]-6-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]hexanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]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-[[(2S)-2-[[(2S)-2-[[(2S)-2-[3-(3,4-dibromo-2,5-dioxopyrrol-1-yl)propanoylamino]-6-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]hexanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]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 1772.08 g/mol, XLogP of 1.60, 61 rotatable bonds, 8 hydrogen bond donors, and 27 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-[[(2S)-2-[[(2S)-2-[[(2S)-2-[3-(3,4-dibromo-2,5-dioxopyrrol-1-yl)propanoylamino]-6-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]hexanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]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 167141329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).