[(8S,9R,10S,11S,13S,16S,17R)-17-[2-[[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(2-bromoacetyl)amino]-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]-9-chloro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] propanoate

C71H117BrClN7O25 — CID 167141392

About [(8S,9R,10S,11S,13S,16S,17R)-17-[2-[[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(2-bromoacetyl)amino]-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]-9-chloro-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)-17-[2-[[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(2-bromoacetyl)amino]-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]-9-chloro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] propanoate (PubChem CID 167141392) has the molecular formula C71H117BrClN7O25 and a molecular weight of 1584.10 g/mol. Its IUPAC name is [(8S,9R,10S,11S,13S,16S,17R)-17-[2-[[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(2-bromoacetyl)amino]-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]-9-chloro-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)-17-[2-[[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(2-bromoacetyl)amino]-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]-9-chloro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] propanoate
• PubChem CID: 167141392
• Molecular Formula: C71H117BrClN7O25
• Molecular Weight: 1584.10 g/mol
• Exact Mass: 1581.70
• IUPAC Name: [(8S,9R,10S,11S,13S,16S,17R)-17-[2-[[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(2-bromoacetyl)amino]-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]-9-chloro-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)CBr)[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/C71H117BrClN7O25/c1-9-63(87)105-71(49(2)42-56-55-14-13-53-43-54(81)15-17-68(53,6)70(55,73)58(82)44-69(56,71)7)59(83)47-104-48-76-62(86)46-75-64(88)50(3)77-65(89)51(4)78-66(90)52(5)79-67(91)57(80-61(85)45-72)12-10-11-18-74-60(84)16-19-93-22-23-95-26-27-97-30-31-99-34-35-101-38-39-103-41-40-102-37-36-100-33-32-98-29-28-96-25-24-94-21-20-92-8/h15,17,43,49-52,55-58,82H,9-14,16,18-42,44-48H2,1-8H3,(H,74,84)(H,75,88)(H,76,86)(H,77,89)(H,78,90)(H,79,91)(H,80,85)/t49-,50-,51-,52-,55-,56?,57-,58-,68-,69-,70-,71-/m0/s1
• InChIKey: ONUUWRBGVZLZPF-ASXWRXABSA-N
• XLogP: 1.24
• TPSA: 404.36 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 25
• Rotatable Bonds: 59
• Heavy Atoms: 105
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1584.10
LogP ≤ 5	1.24
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	25

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'}

Frequently Asked Questions

What is the IUPAC name of [(8S,9R,10S,11S,13S,16S,17R)-17-[2-[[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(2-bromoacetyl)amino]-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]-9-chloro-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)-17-[2-[[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(2-bromoacetyl)amino]-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]-9-chloro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] propanoate (CID 167141392) is [(8S,9R,10S,11S,13S,16S,17R)-17-[2-[[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(2-bromoacetyl)amino]-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]-9-chloro-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)-17-[2-[[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(2-bromoacetyl)amino]-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]-9-chloro-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)-17-[2-[[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(2-bromoacetyl)amino]-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]-9-chloro-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)CBr)[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)-17-[2-[[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(2-bromoacetyl)amino]-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]-9-chloro-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 ONUUWRBGVZLZPF-ASXWRXABSA-N. The full InChI is InChI=1S/C71H117BrClN7O25/c1-9-63(87)105-71(49(2)42-56-55-14-13-53-43-54(81)15-17-68(53,6)70(55,73)58(82)44-69(56,71)7)59(83)47-104-48-76-62(86)46-75-64(88)50(3)77-65(89)51(4)78-66(90)52(5)79-67(91)57(80-61(85)45-72)12-10-11-18-74-60(84)16-19-93-22-23-95-26-27-97-30-31-99-34-35-101-38-39-103-41-40-102-37-36-100-33-32-98-29-28-96-25-24-94-21-20-92-8/h15,17,43,49-52,55-58,82H,9-14,16,18-42,44-48H2,1-8H3,(H,74,84)(H,75,88)(H,76,86)(H,77,89)(H,78,90)(H,79,91)(H,80,85)/t49-,50-,51-,52-,55-,56?,57-,58-,68-,69-,70-,71-/m0/s1.

What are the key properties of [(8S,9R,10S,11S,13S,16S,17R)-17-[2-[[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(2-bromoacetyl)amino]-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]-9-chloro-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)-17-[2-[[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(2-bromoacetyl)amino]-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]-9-chloro-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 1584.10 g/mol, XLogP of 1.24, 59 rotatable bonds, 8 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for [(8S,9R,10S,11S,13S,16S,17R)-17-[2-[[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(2-bromoacetyl)amino]-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]-9-chloro-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 167141392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).