(3S)-3-amino-4-[2-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-11-hydroxy-6-[4-[[4-(hydroxymethyl)phenyl]methyl]phenyl]-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethoxy]-4-oxobutanoic acid

C40H45NO10 — CID 174276164

About (3S)-3-amino-4-[2-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-11-hydroxy-6-[4-[[4-(hydroxymethyl)phenyl]methyl]phenyl]-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethoxy]-4-oxobutanoic acid

(3S)-3-amino-4-[2-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-11-hydroxy-6-[4-[[4-(hydroxymethyl)phenyl]methyl]phenyl]-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethoxy]-4-oxobutanoic acid (PubChem CID 174276164) has the molecular formula C40H45NO10 and a molecular weight of 699.80 g/mol. Its IUPAC name is (3S)-3-amino-4-[2-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-11-hydroxy-6-[4-[[4-(hydroxymethyl)phenyl]methyl]phenyl]-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethoxy]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: (3S)-3-amino-4-[2-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-11-hydroxy-6-[4-[[4-(hydroxymethyl)phenyl]methyl]phenyl]-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethoxy]-4-oxobutanoic acid
• PubChem CID: 174276164
• Molecular Formula: C40H45NO10
• Molecular Weight: 699.80 g/mol
• Exact Mass: 699.30
• IUPAC Name: (3S)-3-amino-4-[2-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-11-hydroxy-6-[4-[[4-(hydroxymethyl)phenyl]methyl]phenyl]-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethoxy]-4-oxobutanoic acid
• SMILES: C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1C[C@H]1O[C@@H](c3ccc(Cc4ccc(CO)cc4)cc3)O[C@]12C(=O)COC(=O)[C@@H](N)CC(=O)O
• InChI: InChI=1S/C40H45NO10/c1-38-14-13-27(43)16-26(38)11-12-28-29-17-33-40(39(29,2)19-31(44)35(28)38,32(45)21-49-36(48)30(41)18-34(46)47)51-37(50-33)25-9-7-23(8-10-25)15-22-3-5-24(20-42)6-4-22/h3-10,13-14,16,28-31,33,35,37,42,44H,11-12,15,17-21,41H2,1-2H3,(H,46,47)/t28-,29-,30-,31-,33+,35+,37+,38-,39-,40+/m0/s1
• InChIKey: DTWZTCVICXIPKP-JKYNVZBJSA-N
• XLogP: 3.73
• TPSA: 182.68 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	699.80
LogP ≤ 5	3.73
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-4-[2-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-11-hydroxy-6-[4-[[4-(hydroxymethyl)phenyl]methyl]phenyl]-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethoxy]-4-oxobutanoic acid?

The IUPAC name of (3S)-3-amino-4-[2-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-11-hydroxy-6-[4-[[4-(hydroxymethyl)phenyl]methyl]phenyl]-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethoxy]-4-oxobutanoic acid (CID 174276164) is (3S)-3-amino-4-[2-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-11-hydroxy-6-[4-[[4-(hydroxymethyl)phenyl]methyl]phenyl]-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethoxy]-4-oxobutanoic acid.

What is the SMILES notation for (3S)-3-amino-4-[2-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-11-hydroxy-6-[4-[[4-(hydroxymethyl)phenyl]methyl]phenyl]-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethoxy]-4-oxobutanoic acid?

The canonical SMILES for (3S)-3-amino-4-[2-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-11-hydroxy-6-[4-[[4-(hydroxymethyl)phenyl]methyl]phenyl]-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethoxy]-4-oxobutanoic acid is C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1C[C@H]1O[C@@H](c3ccc(Cc4ccc(CO)cc4)cc3)O[C@]12C(=O)COC(=O)[C@@H](N)CC(=O)O.

What is the InChIKey of (3S)-3-amino-4-[2-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-11-hydroxy-6-[4-[[4-(hydroxymethyl)phenyl]methyl]phenyl]-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethoxy]-4-oxobutanoic acid?

The InChIKey is DTWZTCVICXIPKP-JKYNVZBJSA-N. The full InChI is InChI=1S/C40H45NO10/c1-38-14-13-27(43)16-26(38)11-12-28-29-17-33-40(39(29,2)19-31(44)35(28)38,32(45)21-49-36(48)30(41)18-34(46)47)51-37(50-33)25-9-7-23(8-10-25)15-22-3-5-24(20-42)6-4-22/h3-10,13-14,16,28-31,33,35,37,42,44H,11-12,15,17-21,41H2,1-2H3,(H,46,47)/t28-,29-,30-,31-,33+,35+,37+,38-,39-,40+/m0/s1.

What are the key properties of (3S)-3-amino-4-[2-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-11-hydroxy-6-[4-[[4-(hydroxymethyl)phenyl]methyl]phenyl]-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethoxy]-4-oxobutanoic acid?

(3S)-3-amino-4-[2-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-11-hydroxy-6-[4-[[4-(hydroxymethyl)phenyl]methyl]phenyl]-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethoxy]-4-oxobutanoic acid has a molecular weight of 699.80 g/mol, XLogP of 3.73, 10 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-amino-4-[2-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-11-hydroxy-6-[4-[[4-(hydroxymethyl)phenyl]methyl]phenyl]-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethoxy]-4-oxobutanoic acid is sourced from PubChem (CID 174276164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).