(3R,4S,6R,7R,8S,8aS)-5'-(4-hydroxybut-1-ynyl)-6-[3-(2-hydroxyethoxy)phenyl]-1'-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]carbamoyl]-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-8-carboxylic acid

C46H45N3O11 — CID 6731439

About (3R,4S,6R,7R,8S,8aS)-5'-(4-hydroxybut-1-ynyl)-6-[3-(2-hydroxyethoxy)phenyl]-1'-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]carbamoyl]-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-8-carboxylic acid

(3R,4S,6R,7R,8S,8aS)-5'-(4-hydroxybut-1-ynyl)-6-[3-(2-hydroxyethoxy)phenyl]-1'-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]carbamoyl]-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-8-carboxylic acid (PubChem CID 6731439) has the molecular formula C46H45N3O11 and a molecular weight of 815.88 g/mol. Its IUPAC name is (3R,4S,6R,7R,8S,8aS)-5'-(4-hydroxybut-1-ynyl)-6-[3-(2-hydroxyethoxy)phenyl]-1'-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]carbamoyl]-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-8-carboxylic acid.

Molecular Properties

• Compound Name: (3R,4S,6R,7R,8S,8aS)-5'-(4-hydroxybut-1-ynyl)-6-[3-(2-hydroxyethoxy)phenyl]-1'-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]carbamoyl]-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-8-carboxylic acid
• PubChem CID: 6731439
• Molecular Formula: C46H45N3O11
• Molecular Weight: 815.88 g/mol
• Exact Mass: 815.31
• IUPAC Name: (3R,4S,6R,7R,8S,8aS)-5'-(4-hydroxybut-1-ynyl)-6-[3-(2-hydroxyethoxy)phenyl]-1'-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]carbamoyl]-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-8-carboxylic acid
• SMILES: COC(=O)[C@@H](NC(=O)N1C(=O)[C@@]2(c3cc(C#CCCO)ccc31)[C@H](C(=O)O)[C@H]1C(=O)O[C@H](c3ccccc3)[C@H](c3ccccc3)N1[C@@H]2c1cccc(OCCO)c1)C(C)C
• InChI: InChI=1S/C46H45N3O11/c1-27(2)36(42(54)58-3)47-45(57)48-34-21-20-28(13-10-11-22-50)25-33(34)46(44(48)56)35(41(52)53)38-43(55)60-39(30-16-8-5-9-17-30)37(29-14-6-4-7-15-29)49(38)40(46)31-18-12-19-32(26-31)59-24-23-51/h4-9,12,14-21,25-27,35-40,50-51H,11,22-24H2,1-3H3,(H,47,57)(H,52,53)/t35-,36-,37-,38-,39+,40+,46-/m0/s1
• InChIKey: MWVUDXRRWHSSKG-IIHXJKSKSA-N
• XLogP: 4.45
• TPSA: 192.24 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	815.88
LogP ≤ 5	4.45
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3R,4S,6R,7R,8S,8aS)-5'-(4-hydroxybut-1-ynyl)-6-[3-(2-hydroxyethoxy)phenyl]-1'-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]carbamoyl]-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-8-carboxylic acid?

The IUPAC name of (3R,4S,6R,7R,8S,8aS)-5'-(4-hydroxybut-1-ynyl)-6-[3-(2-hydroxyethoxy)phenyl]-1'-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]carbamoyl]-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-8-carboxylic acid (CID 6731439) is (3R,4S,6R,7R,8S,8aS)-5'-(4-hydroxybut-1-ynyl)-6-[3-(2-hydroxyethoxy)phenyl]-1'-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]carbamoyl]-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-8-carboxylic acid.

What is the SMILES notation for (3R,4S,6R,7R,8S,8aS)-5'-(4-hydroxybut-1-ynyl)-6-[3-(2-hydroxyethoxy)phenyl]-1'-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]carbamoyl]-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-8-carboxylic acid?

The canonical SMILES for (3R,4S,6R,7R,8S,8aS)-5'-(4-hydroxybut-1-ynyl)-6-[3-(2-hydroxyethoxy)phenyl]-1'-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]carbamoyl]-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-8-carboxylic acid is COC(=O)[C@@H](NC(=O)N1C(=O)[C@@]2(c3cc(C#CCCO)ccc31)[C@H](C(=O)O)[C@H]1C(=O)O[C@H](c3ccccc3)[C@H](c3ccccc3)N1[C@@H]2c1cccc(OCCO)c1)C(C)C.

What is the InChIKey of (3R,4S,6R,7R,8S,8aS)-5'-(4-hydroxybut-1-ynyl)-6-[3-(2-hydroxyethoxy)phenyl]-1'-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]carbamoyl]-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-8-carboxylic acid?

The InChIKey is MWVUDXRRWHSSKG-IIHXJKSKSA-N. The full InChI is InChI=1S/C46H45N3O11/c1-27(2)36(42(54)58-3)47-45(57)48-34-21-20-28(13-10-11-22-50)25-33(34)46(44(48)56)35(41(52)53)38-43(55)60-39(30-16-8-5-9-17-30)37(29-14-6-4-7-15-29)49(38)40(46)31-18-12-19-32(26-31)59-24-23-51/h4-9,12,14-21,25-27,35-40,50-51H,11,22-24H2,1-3H3,(H,47,57)(H,52,53)/t35-,36-,37-,38-,39+,40+,46-/m0/s1.

What are the key properties of (3R,4S,6R,7R,8S,8aS)-5'-(4-hydroxybut-1-ynyl)-6-[3-(2-hydroxyethoxy)phenyl]-1'-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]carbamoyl]-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-8-carboxylic acid?

(3R,4S,6R,7R,8S,8aS)-5'-(4-hydroxybut-1-ynyl)-6-[3-(2-hydroxyethoxy)phenyl]-1'-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]carbamoyl]-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-8-carboxylic acid has a molecular weight of 815.88 g/mol, XLogP of 4.45, 11 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,4S,6R,7R,8S,8aS)-5'-(4-hydroxybut-1-ynyl)-6-[3-(2-hydroxyethoxy)phenyl]-1'-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]carbamoyl]-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-8-carboxylic acid is sourced from PubChem (CID 6731439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).