(1R,2R,5R,7R,8R,9S,11R,13R,14S)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-13-hydroxy-9-methoxy-1,5,7,9,11,13-hexamethyl-16-oxo-3,15,17-trioxa-16λ4-thiabicyclo[12.3.0]heptadecane-4,6,12-trione

C30H51NO12S — CID 71625375

About (1R,2R,5R,7R,8R,9S,11R,13R,14S)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-13-hydroxy-9-methoxy-1,5,7,9,11,13-hexamethyl-16-oxo-3,15,17-trioxa-16λ4-thiabicyclo[12.3.0]heptadecane-4,6,12-trione

(1R,2R,5R,7R,8R,9S,11R,13R,14S)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-13-hydroxy-9-methoxy-1,5,7,9,11,13-hexamethyl-16-oxo-3,15,17-trioxa-16λ4-thiabicyclo[12.3.0]heptadecane-4,6,12-trione (PubChem CID 71625375) has the molecular formula C30H51NO12S and a molecular weight of 649.80 g/mol. Its IUPAC name is (1R,2R,5R,7R,8R,9S,11R,13R,14S)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-13-hydroxy-9-methoxy-1,5,7,9,11,13-hexamethyl-16-oxo-3,15,17-trioxa-16λ4-thiabicyclo[12.3.0]heptadecane-4,6,12-trione.

Molecular Properties

• Compound Name: (1R,2R,5R,7R,8R,9S,11R,13R,14S)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-13-hydroxy-9-methoxy-1,5,7,9,11,13-hexamethyl-16-oxo-3,15,17-trioxa-16λ4-thiabicyclo[12.3.0]heptadecane-4,6,12-trione
• PubChem CID: 71625375
• Molecular Formula: C30H51NO12S
• Molecular Weight: 649.80 g/mol
• Exact Mass: 649.31
• IUPAC Name: (1R,2R,5R,7R,8R,9S,11R,13R,14S)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-13-hydroxy-9-methoxy-1,5,7,9,11,13-hexamethyl-16-oxo-3,15,17-trioxa-16λ4-thiabicyclo[12.3.0]heptadecane-4,6,12-trione
• SMILES: CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@](C)(OC)C[C@@H](C)C(=O)[C@](C)(O)[C@@H]2OS(=O)O[C@@]21C
• InChI: InChI=1S/C30H51NO12S/c1-12-20-30(8)27(42-44(37)43-30)29(7,36)23(34)15(2)14-28(6,38-11)24(17(4)21(32)18(5)25(35)40-20)41-26-22(33)19(31(9)10)13-16(3)39-26/h15-20,22,24,26-27,33,36H,12-14H2,1-11H3/t15-,16-,17+,18-,19+,20-,22-,24-,26+,27+,28+,29+,30-,44?/m1/s1
• InChIKey: IESNRUISBYDMPD-VQALWDDOSA-N
• XLogP: 1.48
• TPSA: 167.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 5
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	649.80
LogP ≤ 5	1.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1R,2R,5R,7R,8R,9S,11R,13R,14S)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-13-hydroxy-9-methoxy-1,5,7,9,11,13-hexamethyl-16-oxo-3,15,17-trioxa-16λ4-thiabicyclo[12.3.0]heptadecane-4,6,12-trione?

The IUPAC name of (1R,2R,5R,7R,8R,9S,11R,13R,14S)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-13-hydroxy-9-methoxy-1,5,7,9,11,13-hexamethyl-16-oxo-3,15,17-trioxa-16λ4-thiabicyclo[12.3.0]heptadecane-4,6,12-trione (CID 71625375) is (1R,2R,5R,7R,8R,9S,11R,13R,14S)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-13-hydroxy-9-methoxy-1,5,7,9,11,13-hexamethyl-16-oxo-3,15,17-trioxa-16λ4-thiabicyclo[12.3.0]heptadecane-4,6,12-trione.

What is the SMILES notation for (1R,2R,5R,7R,8R,9S,11R,13R,14S)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-13-hydroxy-9-methoxy-1,5,7,9,11,13-hexamethyl-16-oxo-3,15,17-trioxa-16λ4-thiabicyclo[12.3.0]heptadecane-4,6,12-trione?

The canonical SMILES for (1R,2R,5R,7R,8R,9S,11R,13R,14S)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-13-hydroxy-9-methoxy-1,5,7,9,11,13-hexamethyl-16-oxo-3,15,17-trioxa-16λ4-thiabicyclo[12.3.0]heptadecane-4,6,12-trione is CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@](C)(OC)C[C@@H](C)C(=O)[C@](C)(O)[C@@H]2OS(=O)O[C@@]21C.

What is the InChIKey of (1R,2R,5R,7R,8R,9S,11R,13R,14S)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-13-hydroxy-9-methoxy-1,5,7,9,11,13-hexamethyl-16-oxo-3,15,17-trioxa-16λ4-thiabicyclo[12.3.0]heptadecane-4,6,12-trione?

The InChIKey is IESNRUISBYDMPD-VQALWDDOSA-N. The full InChI is InChI=1S/C30H51NO12S/c1-12-20-30(8)27(42-44(37)43-30)29(7,36)23(34)15(2)14-28(6,38-11)24(17(4)21(32)18(5)25(35)40-20)41-26-22(33)19(31(9)10)13-16(3)39-26/h15-20,22,24,26-27,33,36H,12-14H2,1-11H3/t15-,16-,17+,18-,19+,20-,22-,24-,26+,27+,28+,29+,30-,44?/m1/s1.

What are the key properties of (1R,2R,5R,7R,8R,9S,11R,13R,14S)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-13-hydroxy-9-methoxy-1,5,7,9,11,13-hexamethyl-16-oxo-3,15,17-trioxa-16λ4-thiabicyclo[12.3.0]heptadecane-4,6,12-trione?

(1R,2R,5R,7R,8R,9S,11R,13R,14S)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-13-hydroxy-9-methoxy-1,5,7,9,11,13-hexamethyl-16-oxo-3,15,17-trioxa-16λ4-thiabicyclo[12.3.0]heptadecane-4,6,12-trione has a molecular weight of 649.80 g/mol, XLogP of 1.48, 5 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2R,5R,7R,8R,9S,11R,13R,14S)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-13-hydroxy-9-methoxy-1,5,7,9,11,13-hexamethyl-16-oxo-3,15,17-trioxa-16λ4-thiabicyclo[12.3.0]heptadecane-4,6,12-trione is sourced from PubChem (CID 71625375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).