2-[(2S,4R,4aS,5S,7aS,10aR)-5-(6-amino-1,2-dihydropyridin-4-yl)-4-[[2-hydroxy-5-[(2S,3S,4S,6S)-4-hydroxy-3-(2-hydroxyethyl)-6-[2-[4-hydroxy-3-[[[(2S)-2-hydroxypropyl]amino]methoxy]phenyl]ethyl]oxan-2-yl]-3-methoxyphenoxy]methyl]-2-methyl-2,3,4,5,6,7,7a,8,9,10-decahydro-1H-cyclopenta[e]isoquinolin-4a-yl]acetic acid

C47H68N4O11 — CID 163156305

About 2-[(2S,4R,4aS,5S,7aS,10aR)-5-(6-amino-1,2-dihydropyridin-4-yl)-4-[[2-hydroxy-5-[(2S,3S,4S,6S)-4-hydroxy-3-(2-hydroxyethyl)-6-[2-[4-hydroxy-3-[[[(2S)-2-hydroxypropyl]amino]methoxy]phenyl]ethyl]oxan-2-yl]-3-methoxyphenoxy]methyl]-2-methyl-2,3,4,5,6,7,7a,8,9,10-decahydro-1H-cyclopenta[e]isoquinolin-4a-yl]acetic acid

2-[(2S,4R,4aS,5S,7aS,10aR)-5-(6-amino-1,2-dihydropyridin-4-yl)-4-[[2-hydroxy-5-[(2S,3S,4S,6S)-4-hydroxy-3-(2-hydroxyethyl)-6-[2-[4-hydroxy-3-[[[(2S)-2-hydroxypropyl]amino]methoxy]phenyl]ethyl]oxan-2-yl]-3-methoxyphenoxy]methyl]-2-methyl-2,3,4,5,6,7,7a,8,9,10-decahydro-1H-cyclopenta[e]isoquinolin-4a-yl]acetic acid (PubChem CID 163156305) has the molecular formula C47H68N4O11 and a molecular weight of 865.08 g/mol. Its IUPAC name is 2-[(2S,4R,4aS,5S,7aS,10aR)-5-(6-amino-1,2-dihydropyridin-4-yl)-4-[[2-hydroxy-5-[(2S,3S,4S,6S)-4-hydroxy-3-(2-hydroxyethyl)-6-[2-[4-hydroxy-3-[[[(2S)-2-hydroxypropyl]amino]methoxy]phenyl]ethyl]oxan-2-yl]-3-methoxyphenoxy]methyl]-2-methyl-2,3,4,5,6,7,7a,8,9,10-decahydro-1H-cyclopenta[e]isoquinolin-4a-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(2S,4R,4aS,5S,7aS,10aR)-5-(6-amino-1,2-dihydropyridin-4-yl)-4-[[2-hydroxy-5-[(2S,3S,4S,6S)-4-hydroxy-3-(2-hydroxyethyl)-6-[2-[4-hydroxy-3-[[[(2S)-2-hydroxypropyl]amino]methoxy]phenyl]ethyl]oxan-2-yl]-3-methoxyphenoxy]methyl]-2-methyl-2,3,4,5,6,7,7a,8,9,10-decahydro-1H-cyclopenta[e]isoquinolin-4a-yl]acetic acid
• PubChem CID: 163156305
• Molecular Formula: C47H68N4O11
• Molecular Weight: 865.08 g/mol
• Exact Mass: 864.49
• IUPAC Name: 2-[(2S,4R,4aS,5S,7aS,10aR)-5-(6-amino-1,2-dihydropyridin-4-yl)-4-[[2-hydroxy-5-[(2S,3S,4S,6S)-4-hydroxy-3-(2-hydroxyethyl)-6-[2-[4-hydroxy-3-[[[(2S)-2-hydroxypropyl]amino]methoxy]phenyl]ethyl]oxan-2-yl]-3-methoxyphenoxy]methyl]-2-methyl-2,3,4,5,6,7,7a,8,9,10-decahydro-1H-cyclopenta[e]isoquinolin-4a-yl]acetic acid
• SMILES: COc1cc([C@H]2O[C@@H](CCc3ccc(O)c(OCNC[C@H](C)O)c3)C[C@H](O)[C@@H]2CCO)cc(OC[C@@H]2N[C@@H](C)C[C@]34CCC[C@H]3CC[C@@H](C3=CCNC(N)=C3)[C@]24CC(=O)O)c1O
• InChI: InChI=1S/C47H68N4O11/c1-27-22-46-14-4-5-32(46)8-10-35(30-12-15-50-42(48)20-30)47(46,23-43(56)57)41(51-27)25-60-40-19-31(18-39(59-3)44(40)58)45-34(13-16-52)37(55)21-33(62-45)9-6-29-7-11-36(54)38(17-29)61-26-49-24-28(2)53/h7,11-12,17-20,27-28,32-35,37,41,45,49-55,58H,4-6,8-10,13-16,21-26,48H2,1-3H3,(H,56,57)/t27-,28-,32-,33-,34-,35-,37-,41-,45+,46+,47+/m0/s1
• InChIKey: PFXNBFQFMOWSQX-XAGIGNFHSA-N
• XLogP: 4.35
• TPSA: 237.48 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 14
• Rotatable Bonds: 18
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	865.08
LogP ≤ 5	4.35
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,4R,4aS,5S,7aS,10aR)-5-(6-amino-1,2-dihydropyridin-4-yl)-4-[[2-hydroxy-5-[(2S,3S,4S,6S)-4-hydroxy-3-(2-hydroxyethyl)-6-[2-[4-hydroxy-3-[[[(2S)-2-hydroxypropyl]amino]methoxy]phenyl]ethyl]oxan-2-yl]-3-methoxyphenoxy]methyl]-2-methyl-2,3,4,5,6,7,7a,8,9,10-decahydro-1H-cyclopenta[e]isoquinolin-4a-yl]acetic acid?

The IUPAC name of 2-[(2S,4R,4aS,5S,7aS,10aR)-5-(6-amino-1,2-dihydropyridin-4-yl)-4-[[2-hydroxy-5-[(2S,3S,4S,6S)-4-hydroxy-3-(2-hydroxyethyl)-6-[2-[4-hydroxy-3-[[[(2S)-2-hydroxypropyl]amino]methoxy]phenyl]ethyl]oxan-2-yl]-3-methoxyphenoxy]methyl]-2-methyl-2,3,4,5,6,7,7a,8,9,10-decahydro-1H-cyclopenta[e]isoquinolin-4a-yl]acetic acid (CID 163156305) is 2-[(2S,4R,4aS,5S,7aS,10aR)-5-(6-amino-1,2-dihydropyridin-4-yl)-4-[[2-hydroxy-5-[(2S,3S,4S,6S)-4-hydroxy-3-(2-hydroxyethyl)-6-[2-[4-hydroxy-3-[[[(2S)-2-hydroxypropyl]amino]methoxy]phenyl]ethyl]oxan-2-yl]-3-methoxyphenoxy]methyl]-2-methyl-2,3,4,5,6,7,7a,8,9,10-decahydro-1H-cyclopenta[e]isoquinolin-4a-yl]acetic acid.

What is the SMILES notation for 2-[(2S,4R,4aS,5S,7aS,10aR)-5-(6-amino-1,2-dihydropyridin-4-yl)-4-[[2-hydroxy-5-[(2S,3S,4S,6S)-4-hydroxy-3-(2-hydroxyethyl)-6-[2-[4-hydroxy-3-[[[(2S)-2-hydroxypropyl]amino]methoxy]phenyl]ethyl]oxan-2-yl]-3-methoxyphenoxy]methyl]-2-methyl-2,3,4,5,6,7,7a,8,9,10-decahydro-1H-cyclopenta[e]isoquinolin-4a-yl]acetic acid?

The canonical SMILES for 2-[(2S,4R,4aS,5S,7aS,10aR)-5-(6-amino-1,2-dihydropyridin-4-yl)-4-[[2-hydroxy-5-[(2S,3S,4S,6S)-4-hydroxy-3-(2-hydroxyethyl)-6-[2-[4-hydroxy-3-[[[(2S)-2-hydroxypropyl]amino]methoxy]phenyl]ethyl]oxan-2-yl]-3-methoxyphenoxy]methyl]-2-methyl-2,3,4,5,6,7,7a,8,9,10-decahydro-1H-cyclopenta[e]isoquinolin-4a-yl]acetic acid is COc1cc([C@H]2O[C@@H](CCc3ccc(O)c(OCNC[C@H](C)O)c3)C[C@H](O)[C@@H]2CCO)cc(OC[C@@H]2N[C@@H](C)C[C@]34CCC[C@H]3CC[C@@H](C3=CCNC(N)=C3)[C@]24CC(=O)O)c1O.

What is the InChIKey of 2-[(2S,4R,4aS,5S,7aS,10aR)-5-(6-amino-1,2-dihydropyridin-4-yl)-4-[[2-hydroxy-5-[(2S,3S,4S,6S)-4-hydroxy-3-(2-hydroxyethyl)-6-[2-[4-hydroxy-3-[[[(2S)-2-hydroxypropyl]amino]methoxy]phenyl]ethyl]oxan-2-yl]-3-methoxyphenoxy]methyl]-2-methyl-2,3,4,5,6,7,7a,8,9,10-decahydro-1H-cyclopenta[e]isoquinolin-4a-yl]acetic acid?

The InChIKey is PFXNBFQFMOWSQX-XAGIGNFHSA-N. The full InChI is InChI=1S/C47H68N4O11/c1-27-22-46-14-4-5-32(46)8-10-35(30-12-15-50-42(48)20-30)47(46,23-43(56)57)41(51-27)25-60-40-19-31(18-39(59-3)44(40)58)45-34(13-16-52)37(55)21-33(62-45)9-6-29-7-11-36(54)38(17-29)61-26-49-24-28(2)53/h7,11-12,17-20,27-28,32-35,37,41,45,49-55,58H,4-6,8-10,13-16,21-26,48H2,1-3H3,(H,56,57)/t27-,28-,32-,33-,34-,35-,37-,41-,45+,46+,47+/m0/s1.

What are the key properties of 2-[(2S,4R,4aS,5S,7aS,10aR)-5-(6-amino-1,2-dihydropyridin-4-yl)-4-[[2-hydroxy-5-[(2S,3S,4S,6S)-4-hydroxy-3-(2-hydroxyethyl)-6-[2-[4-hydroxy-3-[[[(2S)-2-hydroxypropyl]amino]methoxy]phenyl]ethyl]oxan-2-yl]-3-methoxyphenoxy]methyl]-2-methyl-2,3,4,5,6,7,7a,8,9,10-decahydro-1H-cyclopenta[e]isoquinolin-4a-yl]acetic acid?

2-[(2S,4R,4aS,5S,7aS,10aR)-5-(6-amino-1,2-dihydropyridin-4-yl)-4-[[2-hydroxy-5-[(2S,3S,4S,6S)-4-hydroxy-3-(2-hydroxyethyl)-6-[2-[4-hydroxy-3-[[[(2S)-2-hydroxypropyl]amino]methoxy]phenyl]ethyl]oxan-2-yl]-3-methoxyphenoxy]methyl]-2-methyl-2,3,4,5,6,7,7a,8,9,10-decahydro-1H-cyclopenta[e]isoquinolin-4a-yl]acetic acid has a molecular weight of 865.08 g/mol, XLogP of 4.35, 18 rotatable bonds, 10 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S,4R,4aS,5S,7aS,10aR)-5-(6-amino-1,2-dihydropyridin-4-yl)-4-[[2-hydroxy-5-[(2S,3S,4S,6S)-4-hydroxy-3-(2-hydroxyethyl)-6-[2-[4-hydroxy-3-[[[(2S)-2-hydroxypropyl]amino]methoxy]phenyl]ethyl]oxan-2-yl]-3-methoxyphenoxy]methyl]-2-methyl-2,3,4,5,6,7,7a,8,9,10-decahydro-1H-cyclopenta[e]isoquinolin-4a-yl]acetic acid is sourced from PubChem (CID 163156305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).