(3S,3'S,4'R,5'S)-4'-[hydroxy(dimethyl)silyl]-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-5-(3-methoxy-2-oxo-1-pyridinyl)-1-[[3-(3-methoxy-2-oxo-1-pyridinyl)phenyl]methyl]-3'-methylspiro[indole-3,2'-oxolane]-2-one

C45H48N4O9Si — CID 23816510

About (3S,3'S,4'R,5'S)-4'-[hydroxy(dimethyl)silyl]-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-5-(3-methoxy-2-oxo-1-pyridinyl)-1-[[3-(3-methoxy-2-oxo-1-pyridinyl)phenyl]methyl]-3'-methylspiro[indole-3,2'-oxolane]-2-one

(3S,3'S,4'R,5'S)-4'-[hydroxy(dimethyl)silyl]-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-5-(3-methoxy-2-oxo-1-pyridinyl)-1-[[3-(3-methoxy-2-oxo-1-pyridinyl)phenyl]methyl]-3'-methylspiro[indole-3,2'-oxolane]-2-one (PubChem CID 23816510) has the molecular formula C45H48N4O9Si and a molecular weight of 816.98 g/mol. Its IUPAC name is (3S,3'S,4'R,5'S)-4'-[hydroxy(dimethyl)silyl]-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-5-(3-methoxy-2-oxo-1-pyridinyl)-1-[[3-(3-methoxy-2-oxo-1-pyridinyl)phenyl]methyl]-3'-methylspiro[indole-3,2'-oxolane]-2-one.

Molecular Properties

• Compound Name: (3S,3'S,4'R,5'S)-4'-[hydroxy(dimethyl)silyl]-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-5-(3-methoxy-2-oxo-1-pyridinyl)-1-[[3-(3-methoxy-2-oxo-1-pyridinyl)phenyl]methyl]-3'-methylspiro[indole-3,2'-oxolane]-2-one
• PubChem CID: 23816510
• Molecular Formula: C45H48N4O9Si
• Molecular Weight: 816.98 g/mol
• Exact Mass: 816.32
• IUPAC Name: (3S,3'S,4'R,5'S)-4'-[hydroxy(dimethyl)silyl]-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-5-(3-methoxy-2-oxo-1-pyridinyl)-1-[[3-(3-methoxy-2-oxo-1-pyridinyl)phenyl]methyl]-3'-methylspiro[indole-3,2'-oxolane]-2-one
• SMILES: COc1cccn(-c2cccc(CN3C(=O)[C@@]4(O[C@@H](CC(=O)N5Cc6ccccc6C[C@H]5CO)[C@H]([Si](C)(C)O)[C@H]4C)c4cc(-n5cccc(OC)c5=O)ccc43)c2)c1=O
• InChI: InChI=1S/C45H48N4O9Si/c1-28-41(59(4,5)55)39(24-40(51)48-26-31-13-7-6-12-30(31)22-34(48)27-50)58-45(28)35-23-33(47-20-10-16-38(57-3)43(47)53)17-18-36(35)49(44(45)54)25-29-11-8-14-32(21-29)46-19-9-15-37(56-2)42(46)52/h6-21,23,28,34,39,41,50,55H,22,24-27H2,1-5H3/t28-,34+,39+,41-,45+/m1/s1
• InChIKey: YYGZCJZSHHSBGY-YUGMHRRPSA-N
• XLogP: 4.69
• TPSA: 152.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	816.98
LogP ≤ 5	4.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S,3'S,4'R,5'S)-4'-[hydroxy(dimethyl)silyl]-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-5-(3-methoxy-2-oxo-1-pyridinyl)-1-[[3-(3-methoxy-2-oxo-1-pyridinyl)phenyl]methyl]-3'-methylspiro[indole-3,2'-oxolane]-2-one?

The IUPAC name of (3S,3'S,4'R,5'S)-4'-[hydroxy(dimethyl)silyl]-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-5-(3-methoxy-2-oxo-1-pyridinyl)-1-[[3-(3-methoxy-2-oxo-1-pyridinyl)phenyl]methyl]-3'-methylspiro[indole-3,2'-oxolane]-2-one (CID 23816510) is (3S,3'S,4'R,5'S)-4'-[hydroxy(dimethyl)silyl]-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-5-(3-methoxy-2-oxo-1-pyridinyl)-1-[[3-(3-methoxy-2-oxo-1-pyridinyl)phenyl]methyl]-3'-methylspiro[indole-3,2'-oxolane]-2-one.

What is the SMILES notation for (3S,3'S,4'R,5'S)-4'-[hydroxy(dimethyl)silyl]-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-5-(3-methoxy-2-oxo-1-pyridinyl)-1-[[3-(3-methoxy-2-oxo-1-pyridinyl)phenyl]methyl]-3'-methylspiro[indole-3,2'-oxolane]-2-one?

The canonical SMILES for (3S,3'S,4'R,5'S)-4'-[hydroxy(dimethyl)silyl]-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-5-(3-methoxy-2-oxo-1-pyridinyl)-1-[[3-(3-methoxy-2-oxo-1-pyridinyl)phenyl]methyl]-3'-methylspiro[indole-3,2'-oxolane]-2-one is COc1cccn(-c2cccc(CN3C(=O)[C@@]4(O[C@@H](CC(=O)N5Cc6ccccc6C[C@H]5CO)[C@H]([Si](C)(C)O)[C@H]4C)c4cc(-n5cccc(OC)c5=O)ccc43)c2)c1=O.

What is the InChIKey of (3S,3'S,4'R,5'S)-4'-[hydroxy(dimethyl)silyl]-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-5-(3-methoxy-2-oxo-1-pyridinyl)-1-[[3-(3-methoxy-2-oxo-1-pyridinyl)phenyl]methyl]-3'-methylspiro[indole-3,2'-oxolane]-2-one?

The InChIKey is YYGZCJZSHHSBGY-YUGMHRRPSA-N. The full InChI is InChI=1S/C45H48N4O9Si/c1-28-41(59(4,5)55)39(24-40(51)48-26-31-13-7-6-12-30(31)22-34(48)27-50)58-45(28)35-23-33(47-20-10-16-38(57-3)43(47)53)17-18-36(35)49(44(45)54)25-29-11-8-14-32(21-29)46-19-9-15-37(56-2)42(46)52/h6-21,23,28,34,39,41,50,55H,22,24-27H2,1-5H3/t28-,34+,39+,41-,45+/m1/s1.

What are the key properties of (3S,3'S,4'R,5'S)-4'-[hydroxy(dimethyl)silyl]-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-5-(3-methoxy-2-oxo-1-pyridinyl)-1-[[3-(3-methoxy-2-oxo-1-pyridinyl)phenyl]methyl]-3'-methylspiro[indole-3,2'-oxolane]-2-one?

(3S,3'S,4'R,5'S)-4'-[hydroxy(dimethyl)silyl]-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-5-(3-methoxy-2-oxo-1-pyridinyl)-1-[[3-(3-methoxy-2-oxo-1-pyridinyl)phenyl]methyl]-3'-methylspiro[indole-3,2'-oxolane]-2-one has a molecular weight of 816.98 g/mol, XLogP of 4.69, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,3'S,4'R,5'S)-4'-[hydroxy(dimethyl)silyl]-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-5-(3-methoxy-2-oxo-1-pyridinyl)-1-[[3-(3-methoxy-2-oxo-1-pyridinyl)phenyl]methyl]-3'-methylspiro[indole-3,2'-oxolane]-2-one is sourced from PubChem (CID 23816510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).