2-[(2R,4R,4aS,5S,7aR,10aR)-4-[[5-[(2S,3S,4S,6S)-6-[2-[3-[[[(3aS,4R,5S,7aS)-4-hydroxy-2,3,3a,4,5,7a-hexahydro-1H-inden-5-yl]amino]methoxy]-4-hydroxyphenyl]ethyl]-4-hydroxy-3-(2-hydroxyethyl)oxan-2-yl]-2-hydroxy-3-methoxyphenoxy]methyl]-5-(6-amino-1,2-dihydropyridin-4-yl)-2-methylspiro[1,2,3,4,5,6,7a,8,9,10-decahydrocyclopenta[e]isoquinoline-7,1'-cyclopentane]-4a-yl]acetic acid

C57H80N4O11 — CID 163149424

About 2-[(2R,4R,4aS,5S,7aR,10aR)-4-[[5-[(2S,3S,4S,6S)-6-[2-[3-[[[(3aS,4R,5S,7aS)-4-hydroxy-2,3,3a,4,5,7a-hexahydro-1H-inden-5-yl]amino]methoxy]-4-hydroxyphenyl]ethyl]-4-hydroxy-3-(2-hydroxyethyl)oxan-2-yl]-2-hydroxy-3-methoxyphenoxy]methyl]-5-(6-amino-1,2-dihydropyridin-4-yl)-2-methylspiro[1,2,3,4,5,6,7a,8,9,10-decahydrocyclopenta[e]isoquinoline-7,1'-cyclopentane]-4a-yl]acetic acid

2-[(2R,4R,4aS,5S,7aR,10aR)-4-[[5-[(2S,3S,4S,6S)-6-[2-[3-[[[(3aS,4R,5S,7aS)-4-hydroxy-2,3,3a,4,5,7a-hexahydro-1H-inden-5-yl]amino]methoxy]-4-hydroxyphenyl]ethyl]-4-hydroxy-3-(2-hydroxyethyl)oxan-2-yl]-2-hydroxy-3-methoxyphenoxy]methyl]-5-(6-amino-1,2-dihydropyridin-4-yl)-2-methylspiro[1,2,3,4,5,6,7a,8,9,10-decahydrocyclopenta[e]isoquinoline-7,1'-cyclopentane]-4a-yl]acetic acid (PubChem CID 163149424) has the molecular formula C57H80N4O11 and a molecular weight of 997.28 g/mol. Its IUPAC name is 2-[(2R,4R,4aS,5S,7aR,10aR)-4-[[5-[(2S,3S,4S,6S)-6-[2-[3-[[[(3aS,4R,5S,7aS)-4-hydroxy-2,3,3a,4,5,7a-hexahydro-1H-inden-5-yl]amino]methoxy]-4-hydroxyphenyl]ethyl]-4-hydroxy-3-(2-hydroxyethyl)oxan-2-yl]-2-hydroxy-3-methoxyphenoxy]methyl]-5-(6-amino-1,2-dihydropyridin-4-yl)-2-methylspiro[1,2,3,4,5,6,7a,8,9,10-decahydrocyclopenta[e]isoquinoline-7,1'-cyclopentane]-4a-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(2R,4R,4aS,5S,7aR,10aR)-4-[[5-[(2S,3S,4S,6S)-6-[2-[3-[[[(3aS,4R,5S,7aS)-4-hydroxy-2,3,3a,4,5,7a-hexahydro-1H-inden-5-yl]amino]methoxy]-4-hydroxyphenyl]ethyl]-4-hydroxy-3-(2-hydroxyethyl)oxan-2-yl]-2-hydroxy-3-methoxyphenoxy]methyl]-5-(6-amino-1,2-dihydropyridin-4-yl)-2-methylspiro[1,2,3,4,5,6,7a,8,9,10-decahydrocyclopenta[e]isoquinoline-7,1'-cyclopentane]-4a-yl]acetic acid
• PubChem CID: 163149424
• Molecular Formula: C57H80N4O11
• Molecular Weight: 997.28 g/mol
• Exact Mass: 996.58
• IUPAC Name: 2-[(2R,4R,4aS,5S,7aR,10aR)-4-[[5-[(2S,3S,4S,6S)-6-[2-[3-[[[(3aS,4R,5S,7aS)-4-hydroxy-2,3,3a,4,5,7a-hexahydro-1H-inden-5-yl]amino]methoxy]-4-hydroxyphenyl]ethyl]-4-hydroxy-3-(2-hydroxyethyl)oxan-2-yl]-2-hydroxy-3-methoxyphenoxy]methyl]-5-(6-amino-1,2-dihydropyridin-4-yl)-2-methylspiro[1,2,3,4,5,6,7a,8,9,10-decahydrocyclopenta[e]isoquinoline-7,1'-cyclopentane]-4a-yl]acetic acid
• SMILES: COc1cc([C@H]2O[C@@H](CCc3ccc(O)c(OCN[C@H]4C=C[C@@H]5CCC[C@@H]5[C@H]4O)c3)C[C@H](O)[C@@H]2CCO)cc(OC[C@@H]2N[C@H](C)C[C@]34CCC[C@@H]3C3(CCCC3)C[C@@H](C3=CCNC(N)=C3)[C@]24CC(=O)O)c1O
• InChI: InChI=1S/C57H80N4O11/c1-33-28-56-20-6-9-48(56)55(18-3-4-19-55)29-41(36-16-21-59-50(58)26-36)57(56,30-51(65)66)49(61-33)31-70-47-25-37(24-46(69-2)53(47)68)54-40(17-22-62)44(64)27-38(72-54)13-10-34-11-15-43(63)45(23-34)71-32-60-42-14-12-35-7-5-8-39(35)52(42)67/h11-12,14-16,23-26,33,35,38-42,44,48-49,52,54,59-64,67-68H,3-10,13,17-22,27-32,58H2,1-2H3,(H,65,66)/t33-,35+,38+,39+,40+,41+,42+,44+,48-,49+,52-,54-,56-,57-/m1/s1
• InChIKey: MUDTUPOGTOPOGR-OGAVTOCTSA-N
• XLogP: 6.86
• TPSA: 237.48 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 14
• Rotatable Bonds: 17
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	997.28
LogP ≤ 5	6.86
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(2R,4R,4aS,5S,7aR,10aR)-4-[[5-[(2S,3S,4S,6S)-6-[2-[3-[[[(3aS,4R,5S,7aS)-4-hydroxy-2,3,3a,4,5,7a-hexahydro-1H-inden-5-yl]amino]methoxy]-4-hydroxyphenyl]ethyl]-4-hydroxy-3-(2-hydroxyethyl)oxan-2-yl]-2-hydroxy-3-methoxyphenoxy]methyl]-5-(6-amino-1,2-dihydropyridin-4-yl)-2-methylspiro[1,2,3,4,5,6,7a,8,9,10-decahydrocyclopenta[e]isoquinoline-7,1'-cyclopentane]-4a-yl]acetic acid?

The IUPAC name of 2-[(2R,4R,4aS,5S,7aR,10aR)-4-[[5-[(2S,3S,4S,6S)-6-[2-[3-[[[(3aS,4R,5S,7aS)-4-hydroxy-2,3,3a,4,5,7a-hexahydro-1H-inden-5-yl]amino]methoxy]-4-hydroxyphenyl]ethyl]-4-hydroxy-3-(2-hydroxyethyl)oxan-2-yl]-2-hydroxy-3-methoxyphenoxy]methyl]-5-(6-amino-1,2-dihydropyridin-4-yl)-2-methylspiro[1,2,3,4,5,6,7a,8,9,10-decahydrocyclopenta[e]isoquinoline-7,1'-cyclopentane]-4a-yl]acetic acid (CID 163149424) is 2-[(2R,4R,4aS,5S,7aR,10aR)-4-[[5-[(2S,3S,4S,6S)-6-[2-[3-[[[(3aS,4R,5S,7aS)-4-hydroxy-2,3,3a,4,5,7a-hexahydro-1H-inden-5-yl]amino]methoxy]-4-hydroxyphenyl]ethyl]-4-hydroxy-3-(2-hydroxyethyl)oxan-2-yl]-2-hydroxy-3-methoxyphenoxy]methyl]-5-(6-amino-1,2-dihydropyridin-4-yl)-2-methylspiro[1,2,3,4,5,6,7a,8,9,10-decahydrocyclopenta[e]isoquinoline-7,1'-cyclopentane]-4a-yl]acetic acid.

What is the SMILES notation for 2-[(2R,4R,4aS,5S,7aR,10aR)-4-[[5-[(2S,3S,4S,6S)-6-[2-[3-[[[(3aS,4R,5S,7aS)-4-hydroxy-2,3,3a,4,5,7a-hexahydro-1H-inden-5-yl]amino]methoxy]-4-hydroxyphenyl]ethyl]-4-hydroxy-3-(2-hydroxyethyl)oxan-2-yl]-2-hydroxy-3-methoxyphenoxy]methyl]-5-(6-amino-1,2-dihydropyridin-4-yl)-2-methylspiro[1,2,3,4,5,6,7a,8,9,10-decahydrocyclopenta[e]isoquinoline-7,1'-cyclopentane]-4a-yl]acetic acid?

The canonical SMILES for 2-[(2R,4R,4aS,5S,7aR,10aR)-4-[[5-[(2S,3S,4S,6S)-6-[2-[3-[[[(3aS,4R,5S,7aS)-4-hydroxy-2,3,3a,4,5,7a-hexahydro-1H-inden-5-yl]amino]methoxy]-4-hydroxyphenyl]ethyl]-4-hydroxy-3-(2-hydroxyethyl)oxan-2-yl]-2-hydroxy-3-methoxyphenoxy]methyl]-5-(6-amino-1,2-dihydropyridin-4-yl)-2-methylspiro[1,2,3,4,5,6,7a,8,9,10-decahydrocyclopenta[e]isoquinoline-7,1'-cyclopentane]-4a-yl]acetic acid is COc1cc([C@H]2O[C@@H](CCc3ccc(O)c(OCN[C@H]4C=C[C@@H]5CCC[C@@H]5[C@H]4O)c3)C[C@H](O)[C@@H]2CCO)cc(OC[C@@H]2N[C@H](C)C[C@]34CCC[C@@H]3C3(CCCC3)C[C@@H](C3=CCNC(N)=C3)[C@]24CC(=O)O)c1O.

What is the InChIKey of 2-[(2R,4R,4aS,5S,7aR,10aR)-4-[[5-[(2S,3S,4S,6S)-6-[2-[3-[[[(3aS,4R,5S,7aS)-4-hydroxy-2,3,3a,4,5,7a-hexahydro-1H-inden-5-yl]amino]methoxy]-4-hydroxyphenyl]ethyl]-4-hydroxy-3-(2-hydroxyethyl)oxan-2-yl]-2-hydroxy-3-methoxyphenoxy]methyl]-5-(6-amino-1,2-dihydropyridin-4-yl)-2-methylspiro[1,2,3,4,5,6,7a,8,9,10-decahydrocyclopenta[e]isoquinoline-7,1'-cyclopentane]-4a-yl]acetic acid?

The InChIKey is MUDTUPOGTOPOGR-OGAVTOCTSA-N. The full InChI is InChI=1S/C57H80N4O11/c1-33-28-56-20-6-9-48(56)55(18-3-4-19-55)29-41(36-16-21-59-50(58)26-36)57(56,30-51(65)66)49(61-33)31-70-47-25-37(24-46(69-2)53(47)68)54-40(17-22-62)44(64)27-38(72-54)13-10-34-11-15-43(63)45(23-34)71-32-60-42-14-12-35-7-5-8-39(35)52(42)67/h11-12,14-16,23-26,33,35,38-42,44,48-49,52,54,59-64,67-68H,3-10,13,17-22,27-32,58H2,1-2H3,(H,65,66)/t33-,35+,38+,39+,40+,41+,42+,44+,48-,49+,52-,54-,56-,57-/m1/s1.

What are the key properties of 2-[(2R,4R,4aS,5S,7aR,10aR)-4-[[5-[(2S,3S,4S,6S)-6-[2-[3-[[[(3aS,4R,5S,7aS)-4-hydroxy-2,3,3a,4,5,7a-hexahydro-1H-inden-5-yl]amino]methoxy]-4-hydroxyphenyl]ethyl]-4-hydroxy-3-(2-hydroxyethyl)oxan-2-yl]-2-hydroxy-3-methoxyphenoxy]methyl]-5-(6-amino-1,2-dihydropyridin-4-yl)-2-methylspiro[1,2,3,4,5,6,7a,8,9,10-decahydrocyclopenta[e]isoquinoline-7,1'-cyclopentane]-4a-yl]acetic acid?

2-[(2R,4R,4aS,5S,7aR,10aR)-4-[[5-[(2S,3S,4S,6S)-6-[2-[3-[[[(3aS,4R,5S,7aS)-4-hydroxy-2,3,3a,4,5,7a-hexahydro-1H-inden-5-yl]amino]methoxy]-4-hydroxyphenyl]ethyl]-4-hydroxy-3-(2-hydroxyethyl)oxan-2-yl]-2-hydroxy-3-methoxyphenoxy]methyl]-5-(6-amino-1,2-dihydropyridin-4-yl)-2-methylspiro[1,2,3,4,5,6,7a,8,9,10-decahydrocyclopenta[e]isoquinoline-7,1'-cyclopentane]-4a-yl]acetic acid has a molecular weight of 997.28 g/mol, XLogP of 6.86, 17 rotatable bonds, 10 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2R,4R,4aS,5S,7aR,10aR)-4-[[5-[(2S,3S,4S,6S)-6-[2-[3-[[[(3aS,4R,5S,7aS)-4-hydroxy-2,3,3a,4,5,7a-hexahydro-1H-inden-5-yl]amino]methoxy]-4-hydroxyphenyl]ethyl]-4-hydroxy-3-(2-hydroxyethyl)oxan-2-yl]-2-hydroxy-3-methoxyphenoxy]methyl]-5-(6-amino-1,2-dihydropyridin-4-yl)-2-methylspiro[1,2,3,4,5,6,7a,8,9,10-decahydrocyclopenta[e]isoquinoline-7,1'-cyclopentane]-4a-yl]acetic acid is sourced from PubChem (CID 163149424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).