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
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC2-[(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
SMILESCOc1cc([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
InChIInChI=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
InChIKeyMUDTUPOGTOPOGR-OGAVTOCTSA-N
MW997.28 g/mol
LogP6.86
Rot. Bonds17
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).
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Sources
- PubChem CID 163149424 — identifiers, structure, computed properties (public domain)
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