(2S)-2-acetamido-3-[[(1S,2S,3R,6E,8S,9S,10R,12R,15R,16S)-9-[(2R,3S,4R,6S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2-hydroxy-2-[[(2R,3R,4S,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxymethyl]-8,10,12-trimethyl-5,13-dioxo-4,17-dioxabicyclo[14.1.0]heptadec-6-en-15-yl]sulfanyl]propanoic acid

C42H70N2O16S — CID 163052315

About (2S)-2-acetamido-3-[[(1S,2S,3R,6E,8S,9S,10R,12R,15R,16S)-9-[(2R,3S,4R,6S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2-hydroxy-2-[[(2R,3R,4S,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxymethyl]-8,10,12-trimethyl-5,13-dioxo-4,17-dioxabicyclo[14.1.0]heptadec-6-en-15-yl]sulfanyl]propanoic acid

(2S)-2-acetamido-3-[[(1S,2S,3R,6E,8S,9S,10R,12R,15R,16S)-9-[(2R,3S,4R,6S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2-hydroxy-2-[[(2R,3R,4S,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxymethyl]-8,10,12-trimethyl-5,13-dioxo-4,17-dioxabicyclo[14.1.0]heptadec-6-en-15-yl]sulfanyl]propanoic acid (PubChem CID 163052315) has the molecular formula C42H70N2O16S and a molecular weight of 891.09 g/mol. Its IUPAC name is (2S)-2-acetamido-3-[[(1S,2S,3R,6E,8S,9S,10R,12R,15R,16S)-9-[(2R,3S,4R,6S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2-hydroxy-2-[[(2R,3R,4S,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxymethyl]-8,10,12-trimethyl-5,13-dioxo-4,17-dioxabicyclo[14.1.0]heptadec-6-en-15-yl]sulfanyl]propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-acetamido-3-[[(1S,2S,3R,6E,8S,9S,10R,12R,15R,16S)-9-[(2R,3S,4R,6S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2-hydroxy-2-[[(2R,3R,4S,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxymethyl]-8,10,12-trimethyl-5,13-dioxo-4,17-dioxabicyclo[14.1.0]heptadec-6-en-15-yl]sulfanyl]propanoic acid
• PubChem CID: 163052315
• Molecular Formula: C42H70N2O16S
• Molecular Weight: 891.09 g/mol
• Exact Mass: 890.44
• IUPAC Name: (2S)-2-acetamido-3-[[(1S,2S,3R,6E,8S,9S,10R,12R,15R,16S)-9-[(2R,3S,4R,6S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2-hydroxy-2-[[(2R,3R,4S,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxymethyl]-8,10,12-trimethyl-5,13-dioxo-4,17-dioxabicyclo[14.1.0]heptadec-6-en-15-yl]sulfanyl]propanoic acid
• SMILES: CC[C@H]1OC(=O)/C=C/[C@H](C)[C@@H](O[C@H]2O[C@@H](C)C[C@@H](N(C)C)[C@@H]2O)[C@H](C)C[C@@H](C)C(=O)C[C@@H](SC[C@@H](NC(C)=O)C(=O)O)[C@H]2O[C@@H]2[C@]1(O)CO[C@@H]1O[C@H](C)[C@@H](O)[C@H](OC)[C@H]1OC
• InChI: InChI=1S/C42H70N2O16S/c1-12-30-42(52,19-55-41-37(54-11)36(53-10)32(48)24(6)57-41)38-35(59-38)29(61-18-26(39(50)51)43-25(7)45)17-28(46)21(3)15-22(4)34(20(2)13-14-31(47)58-30)60-40-33(49)27(44(8)9)16-23(5)56-40/h13-14,20-24,26-27,29-30,32-38,40-41,48-49,52H,12,15-19H2,1-11H3,(H,43,45)(H,50,51)/b14-13+/t20-,21+,22+,23-,24+,26+,27+,29+,30+,32+,33-,34+,35+,36-,37+,38-,40+,41+,42-/m0/s1
• InChIKey: UGQQQUPACCVGRT-ZNBKVTIXSA-N
• XLogP: 1.29
• TPSA: 241.61 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 17
• Rotatable Bonds: 14
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	891.09
LogP ≤ 5	1.29
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-acetamido-3-[[(1S,2S,3R,6E,8S,9S,10R,12R,15R,16S)-9-[(2R,3S,4R,6S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2-hydroxy-2-[[(2R,3R,4S,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxymethyl]-8,10,12-trimethyl-5,13-dioxo-4,17-dioxabicyclo[14.1.0]heptadec-6-en-15-yl]sulfanyl]propanoic acid?

The IUPAC name of (2S)-2-acetamido-3-[[(1S,2S,3R,6E,8S,9S,10R,12R,15R,16S)-9-[(2R,3S,4R,6S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2-hydroxy-2-[[(2R,3R,4S,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxymethyl]-8,10,12-trimethyl-5,13-dioxo-4,17-dioxabicyclo[14.1.0]heptadec-6-en-15-yl]sulfanyl]propanoic acid (CID 163052315) is (2S)-2-acetamido-3-[[(1S,2S,3R,6E,8S,9S,10R,12R,15R,16S)-9-[(2R,3S,4R,6S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2-hydroxy-2-[[(2R,3R,4S,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxymethyl]-8,10,12-trimethyl-5,13-dioxo-4,17-dioxabicyclo[14.1.0]heptadec-6-en-15-yl]sulfanyl]propanoic acid.

What is the SMILES notation for (2S)-2-acetamido-3-[[(1S,2S,3R,6E,8S,9S,10R,12R,15R,16S)-9-[(2R,3S,4R,6S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2-hydroxy-2-[[(2R,3R,4S,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxymethyl]-8,10,12-trimethyl-5,13-dioxo-4,17-dioxabicyclo[14.1.0]heptadec-6-en-15-yl]sulfanyl]propanoic acid?

The canonical SMILES for (2S)-2-acetamido-3-[[(1S,2S,3R,6E,8S,9S,10R,12R,15R,16S)-9-[(2R,3S,4R,6S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2-hydroxy-2-[[(2R,3R,4S,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxymethyl]-8,10,12-trimethyl-5,13-dioxo-4,17-dioxabicyclo[14.1.0]heptadec-6-en-15-yl]sulfanyl]propanoic acid is CC[C@H]1OC(=O)/C=C/[C@H](C)[C@@H](O[C@H]2O[C@@H](C)C[C@@H](N(C)C)[C@@H]2O)[C@H](C)C[C@@H](C)C(=O)C[C@@H](SC[C@@H](NC(C)=O)C(=O)O)[C@H]2O[C@@H]2[C@]1(O)CO[C@@H]1O[C@H](C)[C@@H](O)[C@H](OC)[C@H]1OC.

What is the InChIKey of (2S)-2-acetamido-3-[[(1S,2S,3R,6E,8S,9S,10R,12R,15R,16S)-9-[(2R,3S,4R,6S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2-hydroxy-2-[[(2R,3R,4S,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxymethyl]-8,10,12-trimethyl-5,13-dioxo-4,17-dioxabicyclo[14.1.0]heptadec-6-en-15-yl]sulfanyl]propanoic acid?

The InChIKey is UGQQQUPACCVGRT-ZNBKVTIXSA-N. The full InChI is InChI=1S/C42H70N2O16S/c1-12-30-42(52,19-55-41-37(54-11)36(53-10)32(48)24(6)57-41)38-35(59-38)29(61-18-26(39(50)51)43-25(7)45)17-28(46)21(3)15-22(4)34(20(2)13-14-31(47)58-30)60-40-33(49)27(44(8)9)16-23(5)56-40/h13-14,20-24,26-27,29-30,32-38,40-41,48-49,52H,12,15-19H2,1-11H3,(H,43,45)(H,50,51)/b14-13+/t20-,21+,22+,23-,24+,26+,27+,29+,30+,32+,33-,34+,35+,36-,37+,38-,40+,41+,42-/m0/s1.

What are the key properties of (2S)-2-acetamido-3-[[(1S,2S,3R,6E,8S,9S,10R,12R,15R,16S)-9-[(2R,3S,4R,6S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2-hydroxy-2-[[(2R,3R,4S,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxymethyl]-8,10,12-trimethyl-5,13-dioxo-4,17-dioxabicyclo[14.1.0]heptadec-6-en-15-yl]sulfanyl]propanoic acid?

(2S)-2-acetamido-3-[[(1S,2S,3R,6E,8S,9S,10R,12R,15R,16S)-9-[(2R,3S,4R,6S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2-hydroxy-2-[[(2R,3R,4S,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxymethyl]-8,10,12-trimethyl-5,13-dioxo-4,17-dioxabicyclo[14.1.0]heptadec-6-en-15-yl]sulfanyl]propanoic acid has a molecular weight of 891.09 g/mol, XLogP of 1.29, 14 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-acetamido-3-[[(1S,2S,3R,6E,8S,9S,10R,12R,15R,16S)-9-[(2R,3S,4R,6S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2-hydroxy-2-[[(2R,3R,4S,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxymethyl]-8,10,12-trimethyl-5,13-dioxo-4,17-dioxabicyclo[14.1.0]heptadec-6-en-15-yl]sulfanyl]propanoic acid is sourced from PubChem (CID 163052315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).