N-[[(1R,3R,4S)-3,4-dihydroxy-5-(hydroxymethyl)-2-methylcyclohexyl]oxymethyl]-2-[2-[[2-[[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxymethylamino]-2-oxoethoxy]methyl]-3-[4-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-2-oxobutoxy]-2-(propan-2-ylamino)propoxy]acetamide

C39H71N3O20 — CID 157147833

About N-[[(1R,3R,4S)-3,4-dihydroxy-5-(hydroxymethyl)-2-methylcyclohexyl]oxymethyl]-2-[2-[[2-[[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxymethylamino]-2-oxoethoxy]methyl]-3-[4-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-2-oxobutoxy]-2-(propan-2-ylamino)propoxy]acetamide

N-[[(1R,3R,4S)-3,4-dihydroxy-5-(hydroxymethyl)-2-methylcyclohexyl]oxymethyl]-2-[2-[[2-[[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxymethylamino]-2-oxoethoxy]methyl]-3-[4-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-2-oxobutoxy]-2-(propan-2-ylamino)propoxy]acetamide (PubChem CID 157147833) has the molecular formula C39H71N3O20 and a molecular weight of 902.00 g/mol. Its IUPAC name is N-[[(1R,3R,4S)-3,4-dihydroxy-5-(hydroxymethyl)-2-methylcyclohexyl]oxymethyl]-2-[2-[[2-[[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxymethylamino]-2-oxoethoxy]methyl]-3-[4-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-2-oxobutoxy]-2-(propan-2-ylamino)propoxy]acetamide.

Molecular Properties

• Compound Name: N-[[(1R,3R,4S)-3,4-dihydroxy-5-(hydroxymethyl)-2-methylcyclohexyl]oxymethyl]-2-[2-[[2-[[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxymethylamino]-2-oxoethoxy]methyl]-3-[4-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-2-oxobutoxy]-2-(propan-2-ylamino)propoxy]acetamide
• PubChem CID: 157147833
• Molecular Formula: C39H71N3O20
• Molecular Weight: 902.00 g/mol
• Exact Mass: 901.46
• IUPAC Name: N-[[(1R,3R,4S)-3,4-dihydroxy-5-(hydroxymethyl)-2-methylcyclohexyl]oxymethyl]-2-[2-[[2-[[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxymethylamino]-2-oxoethoxy]methyl]-3-[4-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-2-oxobutoxy]-2-(propan-2-ylamino)propoxy]acetamide
• SMILES: CC(C)NC(COCC(=O)CCO[C@@H]1OC(CO)[C@H](O)[C@H](O)C1C)(COCC(=O)NCO[C@@H]1OC(CO)[C@H](O)[C@H](O)C1C)COCC(=O)NCO[C@@H]1CC(CO)[C@H](O)[C@H](O)C1C
• InChI: InChI=1S/C39H71N3O20/c1-20(2)42-39(15-55-12-25(46)6-7-58-37-22(4)32(50)35(53)27(10-44)61-37,16-56-13-29(47)40-18-59-26-8-24(9-43)34(52)31(49)21(26)3)17-57-14-30(48)41-19-60-38-23(5)33(51)36(54)28(11-45)62-38/h20-24,26-28,31-38,42-45,49-54H,6-19H2,1-5H3,(H,40,47)(H,41,48)/t21?,22?,23?,24?,26-,27?,28?,31-,32-,33-,34+,35+,36+,37-,38-,39?/m1/s1
• InChIKey: AKXGHMPUHYWZDJ-SHJCHMMXSA-N
• XLogP: -5.18
• TPSA: 343.21 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 21
• Rotatable Bonds: 27
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	902.00
LogP ≤ 5	-5.18
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[[(1R,3R,4S)-3,4-dihydroxy-5-(hydroxymethyl)-2-methylcyclohexyl]oxymethyl]-2-[2-[[2-[[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxymethylamino]-2-oxoethoxy]methyl]-3-[4-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-2-oxobutoxy]-2-(propan-2-ylamino)propoxy]acetamide?

The IUPAC name of N-[[(1R,3R,4S)-3,4-dihydroxy-5-(hydroxymethyl)-2-methylcyclohexyl]oxymethyl]-2-[2-[[2-[[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxymethylamino]-2-oxoethoxy]methyl]-3-[4-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-2-oxobutoxy]-2-(propan-2-ylamino)propoxy]acetamide (CID 157147833) is N-[[(1R,3R,4S)-3,4-dihydroxy-5-(hydroxymethyl)-2-methylcyclohexyl]oxymethyl]-2-[2-[[2-[[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxymethylamino]-2-oxoethoxy]methyl]-3-[4-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-2-oxobutoxy]-2-(propan-2-ylamino)propoxy]acetamide.

What is the SMILES notation for N-[[(1R,3R,4S)-3,4-dihydroxy-5-(hydroxymethyl)-2-methylcyclohexyl]oxymethyl]-2-[2-[[2-[[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxymethylamino]-2-oxoethoxy]methyl]-3-[4-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-2-oxobutoxy]-2-(propan-2-ylamino)propoxy]acetamide?

The canonical SMILES for N-[[(1R,3R,4S)-3,4-dihydroxy-5-(hydroxymethyl)-2-methylcyclohexyl]oxymethyl]-2-[2-[[2-[[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxymethylamino]-2-oxoethoxy]methyl]-3-[4-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-2-oxobutoxy]-2-(propan-2-ylamino)propoxy]acetamide is CC(C)NC(COCC(=O)CCO[C@@H]1OC(CO)[C@H](O)[C@H](O)C1C)(COCC(=O)NCO[C@@H]1OC(CO)[C@H](O)[C@H](O)C1C)COCC(=O)NCO[C@@H]1CC(CO)[C@H](O)[C@H](O)C1C.

What is the InChIKey of N-[[(1R,3R,4S)-3,4-dihydroxy-5-(hydroxymethyl)-2-methylcyclohexyl]oxymethyl]-2-[2-[[2-[[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxymethylamino]-2-oxoethoxy]methyl]-3-[4-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-2-oxobutoxy]-2-(propan-2-ylamino)propoxy]acetamide?

The InChIKey is AKXGHMPUHYWZDJ-SHJCHMMXSA-N. The full InChI is InChI=1S/C39H71N3O20/c1-20(2)42-39(15-55-12-25(46)6-7-58-37-22(4)32(50)35(53)27(10-44)61-37,16-56-13-29(47)40-18-59-26-8-24(9-43)34(52)31(49)21(26)3)17-57-14-30(48)41-19-60-38-23(5)33(51)36(54)28(11-45)62-38/h20-24,26-28,31-38,42-45,49-54H,6-19H2,1-5H3,(H,40,47)(H,41,48)/t21?,22?,23?,24?,26-,27?,28?,31-,32-,33-,34+,35+,36+,37-,38-,39?/m1/s1.

What are the key properties of N-[[(1R,3R,4S)-3,4-dihydroxy-5-(hydroxymethyl)-2-methylcyclohexyl]oxymethyl]-2-[2-[[2-[[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxymethylamino]-2-oxoethoxy]methyl]-3-[4-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-2-oxobutoxy]-2-(propan-2-ylamino)propoxy]acetamide?

N-[[(1R,3R,4S)-3,4-dihydroxy-5-(hydroxymethyl)-2-methylcyclohexyl]oxymethyl]-2-[2-[[2-[[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxymethylamino]-2-oxoethoxy]methyl]-3-[4-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-2-oxobutoxy]-2-(propan-2-ylamino)propoxy]acetamide has a molecular weight of 902.00 g/mol, XLogP of -5.18, 27 rotatable bonds, 12 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[(1R,3R,4S)-3,4-dihydroxy-5-(hydroxymethyl)-2-methylcyclohexyl]oxymethyl]-2-[2-[[2-[[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxymethylamino]-2-oxoethoxy]methyl]-3-[4-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-2-oxobutoxy]-2-(propan-2-ylamino)propoxy]acetamide is sourced from PubChem (CID 157147833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).