N-[(2R,4R,4aS,7aR)-2-[4-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyphenyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-4-yl]-2-methylpropanamide

C30H45NO13 — CID 110158137

About N-[(2R,4R,4aS,7aR)-2-[4-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyphenyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-4-yl]-2-methylpropanamide

N-[(2R,4R,4aS,7aR)-2-[4-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyphenyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-4-yl]-2-methylpropanamide (PubChem CID 110158137) has the molecular formula C30H45NO13 and a molecular weight of 627.68 g/mol. Its IUPAC name is N-[(2R,4R,4aS,7aR)-2-[4-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyphenyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-4-yl]-2-methylpropanamide.

Molecular Properties

• Compound Name: N-[(2R,4R,4aS,7aR)-2-[4-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyphenyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-4-yl]-2-methylpropanamide
• PubChem CID: 110158137
• Molecular Formula: C30H45NO13
• Molecular Weight: 627.68 g/mol
• Exact Mass: 627.29
• IUPAC Name: N-[(2R,4R,4aS,7aR)-2-[4-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyphenyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-4-yl]-2-methylpropanamide
• SMILES: CC(C)C(=O)N[C@@H]1C[C@H](c2ccc(O[C@@H]3O[C@H](CO)[C@@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)cc2)O[C@@H]2CCC[C@@H]12
• InChI: InChI=1S/C30H45NO13/c1-13(2)28(39)31-17-10-19(41-18-5-3-4-16(17)18)14-6-8-15(9-7-14)40-29-26(38)24(36)27(21(12-33)43-29)44-30-25(37)23(35)22(34)20(11-32)42-30/h6-9,13,16-27,29-30,32-38H,3-5,10-12H2,1-2H3,(H,31,39)/t16-,17+,18+,19+,20+,21+,22+,23-,24+,25+,26+,27+,29+,30+/m0/s1
• InChIKey: MMHFTURBLDZAGC-KPZZJSLDSA-N
• XLogP: -1.54
• TPSA: 216.86 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	627.68
LogP ≤ 5	-1.54
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of N-[(2R,4R,4aS,7aR)-2-[4-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyphenyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-4-yl]-2-methylpropanamide?

The IUPAC name of N-[(2R,4R,4aS,7aR)-2-[4-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyphenyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-4-yl]-2-methylpropanamide (CID 110158137) is N-[(2R,4R,4aS,7aR)-2-[4-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyphenyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-4-yl]-2-methylpropanamide.

What is the SMILES notation for N-[(2R,4R,4aS,7aR)-2-[4-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyphenyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-4-yl]-2-methylpropanamide?

The canonical SMILES for N-[(2R,4R,4aS,7aR)-2-[4-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyphenyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-4-yl]-2-methylpropanamide is CC(C)C(=O)N[C@@H]1C[C@H](c2ccc(O[C@@H]3O[C@H](CO)[C@@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)cc2)O[C@@H]2CCC[C@@H]12.

What is the InChIKey of N-[(2R,4R,4aS,7aR)-2-[4-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyphenyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-4-yl]-2-methylpropanamide?

The InChIKey is MMHFTURBLDZAGC-KPZZJSLDSA-N. The full InChI is InChI=1S/C30H45NO13/c1-13(2)28(39)31-17-10-19(41-18-5-3-4-16(17)18)14-6-8-15(9-7-14)40-29-26(38)24(36)27(21(12-33)43-29)44-30-25(37)23(35)22(34)20(11-32)42-30/h6-9,13,16-27,29-30,32-38H,3-5,10-12H2,1-2H3,(H,31,39)/t16-,17+,18+,19+,20+,21+,22+,23-,24+,25+,26+,27+,29+,30+/m0/s1.

What are the key properties of N-[(2R,4R,4aS,7aR)-2-[4-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyphenyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-4-yl]-2-methylpropanamide?

N-[(2R,4R,4aS,7aR)-2-[4-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyphenyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-4-yl]-2-methylpropanamide has a molecular weight of 627.68 g/mol, XLogP of -1.54, 9 rotatable bonds, 8 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R,4R,4aS,7aR)-2-[4-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyphenyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-4-yl]-2-methylpropanamide is sourced from PubChem (CID 110158137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).