[(3R,4R,6R)-5-acetamido-6-[4-[[2-[[2-[[1-[[2-[4-[(2R,4R,5R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxybutylamino]-2-oxoethyl]amino]-6-amino-1-oxohexan-2-yl]-[2-[[2-[4-[(2R,4R,5R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxybutylamino]-2-oxoethyl]amino]-2-oxoethyl]amino]acetyl]amino]acetyl]amino]butoxy]-3,4-diacetyloxyoxan-2-yl]methyl acetate

C70H111N11O33 — CID 165380238

About [(3R,4R,6R)-5-acetamido-6-[4-[[2-[[2-[[1-[[2-[4-[(2R,4R,5R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxybutylamino]-2-oxoethyl]amino]-6-amino-1-oxohexan-2-yl]-[2-[[2-[4-[(2R,4R,5R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxybutylamino]-2-oxoethyl]amino]-2-oxoethyl]amino]acetyl]amino]acetyl]amino]butoxy]-3,4-diacetyloxyoxan-2-yl]methyl acetate

[(3R,4R,6R)-5-acetamido-6-[4-[[2-[[2-[[1-[[2-[4-[(2R,4R,5R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxybutylamino]-2-oxoethyl]amino]-6-amino-1-oxohexan-2-yl]-[2-[[2-[4-[(2R,4R,5R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxybutylamino]-2-oxoethyl]amino]-2-oxoethyl]amino]acetyl]amino]acetyl]amino]butoxy]-3,4-diacetyloxyoxan-2-yl]methyl acetate (PubChem CID 165380238) has the molecular formula C70H111N11O33 and a molecular weight of 1634.70 g/mol. Its IUPAC name is [(3R,4R,6R)-5-acetamido-6-[4-[[2-[[2-[[1-[[2-[4-[(2R,4R,5R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxybutylamino]-2-oxoethyl]amino]-6-amino-1-oxohexan-2-yl]-[2-[[2-[4-[(2R,4R,5R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxybutylamino]-2-oxoethyl]amino]-2-oxoethyl]amino]acetyl]amino]acetyl]amino]butoxy]-3,4-diacetyloxyoxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(3R,4R,6R)-5-acetamido-6-[4-[[2-[[2-[[1-[[2-[4-[(2R,4R,5R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxybutylamino]-2-oxoethyl]amino]-6-amino-1-oxohexan-2-yl]-[2-[[2-[4-[(2R,4R,5R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxybutylamino]-2-oxoethyl]amino]-2-oxoethyl]amino]acetyl]amino]acetyl]amino]butoxy]-3,4-diacetyloxyoxan-2-yl]methyl acetate
• PubChem CID: 165380238
• Molecular Formula: C70H111N11O33
• Molecular Weight: 1634.70 g/mol
• Exact Mass: 1633.73
• IUPAC Name: [(3R,4R,6R)-5-acetamido-6-[4-[[2-[[2-[[1-[[2-[4-[(2R,4R,5R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxybutylamino]-2-oxoethyl]amino]-6-amino-1-oxohexan-2-yl]-[2-[[2-[4-[(2R,4R,5R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxybutylamino]-2-oxoethyl]amino]-2-oxoethyl]amino]acetyl]amino]acetyl]amino]butoxy]-3,4-diacetyloxyoxan-2-yl]methyl acetate
• SMILES: CC(=O)NC1[C@H](OCCCCNC(=O)CNC(=O)CN(CC(=O)NCC(=O)NCCCCO[C@@H]2OC(COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)C2NC(C)=O)C(CCCCN)C(=O)NCC(=O)NCCCCO[C@@H]2OC(COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)C2NC(C)=O)OC(COC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O
• InChI: InChI=1S/C70H111N11O33/c1-37(82)78-58-64(109-46(10)91)61(106-43(7)88)50(34-103-40(4)85)112-68(58)100-26-18-15-23-72-53(94)29-75-56(97)32-81(33-57(98)76-30-54(95)73-24-16-19-27-101-69-59(79-38(2)83)65(110-47(11)92)62(107-44(8)89)51(113-69)35-104-41(5)86)49(21-13-14-22-71)67(99)77-31-55(96)74-25-17-20-28-102-70-60(80-39(3)84)66(111-48(12)93)63(108-45(9)90)52(114-70)36-105-42(6)87/h49-52,58-66,68-70H,13-36,71H2,1-12H3,(H,72,94)(H,73,95)(H,74,96)(H,75,97)(H,76,98)(H,77,99)(H,78,82)(H,79,83)(H,80,84)/t49?,50?,51?,52?,58?,59?,60?,61-,62-,63-,64+,65+,66+,68+,69+,70+/m0/s1
• InChIKey: OADRYHMPHHYBEV-MTNBOASDSA-N
• XLogP: -5.16
• TPSA: 583.24 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 35
• Rotatable Bonds: 49
• Heavy Atoms: 114
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1634.70
LogP ≤ 5	-5.16
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	35

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(3R,4R,6R)-5-acetamido-6-[4-[[2-[[2-[[1-[[2-[4-[(2R,4R,5R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxybutylamino]-2-oxoethyl]amino]-6-amino-1-oxohexan-2-yl]-[2-[[2-[4-[(2R,4R,5R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxybutylamino]-2-oxoethyl]amino]-2-oxoethyl]amino]acetyl]amino]acetyl]amino]butoxy]-3,4-diacetyloxyoxan-2-yl]methyl acetate?

The IUPAC name of [(3R,4R,6R)-5-acetamido-6-[4-[[2-[[2-[[1-[[2-[4-[(2R,4R,5R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxybutylamino]-2-oxoethyl]amino]-6-amino-1-oxohexan-2-yl]-[2-[[2-[4-[(2R,4R,5R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxybutylamino]-2-oxoethyl]amino]-2-oxoethyl]amino]acetyl]amino]acetyl]amino]butoxy]-3,4-diacetyloxyoxan-2-yl]methyl acetate (CID 165380238) is [(3R,4R,6R)-5-acetamido-6-[4-[[2-[[2-[[1-[[2-[4-[(2R,4R,5R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxybutylamino]-2-oxoethyl]amino]-6-amino-1-oxohexan-2-yl]-[2-[[2-[4-[(2R,4R,5R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxybutylamino]-2-oxoethyl]amino]-2-oxoethyl]amino]acetyl]amino]acetyl]amino]butoxy]-3,4-diacetyloxyoxan-2-yl]methyl acetate.

What is the SMILES notation for [(3R,4R,6R)-5-acetamido-6-[4-[[2-[[2-[[1-[[2-[4-[(2R,4R,5R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxybutylamino]-2-oxoethyl]amino]-6-amino-1-oxohexan-2-yl]-[2-[[2-[4-[(2R,4R,5R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxybutylamino]-2-oxoethyl]amino]-2-oxoethyl]amino]acetyl]amino]acetyl]amino]butoxy]-3,4-diacetyloxyoxan-2-yl]methyl acetate?

The canonical SMILES for [(3R,4R,6R)-5-acetamido-6-[4-[[2-[[2-[[1-[[2-[4-[(2R,4R,5R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxybutylamino]-2-oxoethyl]amino]-6-amino-1-oxohexan-2-yl]-[2-[[2-[4-[(2R,4R,5R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxybutylamino]-2-oxoethyl]amino]-2-oxoethyl]amino]acetyl]amino]acetyl]amino]butoxy]-3,4-diacetyloxyoxan-2-yl]methyl acetate is CC(=O)NC1[C@H](OCCCCNC(=O)CNC(=O)CN(CC(=O)NCC(=O)NCCCCO[C@@H]2OC(COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)C2NC(C)=O)C(CCCCN)C(=O)NCC(=O)NCCCCO[C@@H]2OC(COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)C2NC(C)=O)OC(COC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O.

What is the InChIKey of [(3R,4R,6R)-5-acetamido-6-[4-[[2-[[2-[[1-[[2-[4-[(2R,4R,5R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxybutylamino]-2-oxoethyl]amino]-6-amino-1-oxohexan-2-yl]-[2-[[2-[4-[(2R,4R,5R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxybutylamino]-2-oxoethyl]amino]-2-oxoethyl]amino]acetyl]amino]acetyl]amino]butoxy]-3,4-diacetyloxyoxan-2-yl]methyl acetate?

The InChIKey is OADRYHMPHHYBEV-MTNBOASDSA-N. The full InChI is InChI=1S/C70H111N11O33/c1-37(82)78-58-64(109-46(10)91)61(106-43(7)88)50(34-103-40(4)85)112-68(58)100-26-18-15-23-72-53(94)29-75-56(97)32-81(33-57(98)76-30-54(95)73-24-16-19-27-101-69-59(79-38(2)83)65(110-47(11)92)62(107-44(8)89)51(113-69)35-104-41(5)86)49(21-13-14-22-71)67(99)77-31-55(96)74-25-17-20-28-102-70-60(80-39(3)84)66(111-48(12)93)63(108-45(9)90)52(114-70)36-105-42(6)87/h49-52,58-66,68-70H,13-36,71H2,1-12H3,(H,72,94)(H,73,95)(H,74,96)(H,75,97)(H,76,98)(H,77,99)(H,78,82)(H,79,83)(H,80,84)/t49?,50?,51?,52?,58?,59?,60?,61-,62-,63-,64+,65+,66+,68+,69+,70+/m0/s1.

What are the key properties of [(3R,4R,6R)-5-acetamido-6-[4-[[2-[[2-[[1-[[2-[4-[(2R,4R,5R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxybutylamino]-2-oxoethyl]amino]-6-amino-1-oxohexan-2-yl]-[2-[[2-[4-[(2R,4R,5R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxybutylamino]-2-oxoethyl]amino]-2-oxoethyl]amino]acetyl]amino]acetyl]amino]butoxy]-3,4-diacetyloxyoxan-2-yl]methyl acetate?

[(3R,4R,6R)-5-acetamido-6-[4-[[2-[[2-[[1-[[2-[4-[(2R,4R,5R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxybutylamino]-2-oxoethyl]amino]-6-amino-1-oxohexan-2-yl]-[2-[[2-[4-[(2R,4R,5R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxybutylamino]-2-oxoethyl]amino]-2-oxoethyl]amino]acetyl]amino]acetyl]amino]butoxy]-3,4-diacetyloxyoxan-2-yl]methyl acetate has a molecular weight of 1634.70 g/mol, XLogP of -5.16, 49 rotatable bonds, 10 hydrogen bond donors, and 35 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,4R,6R)-5-acetamido-6-[4-[[2-[[2-[[1-[[2-[4-[(2R,4R,5R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxybutylamino]-2-oxoethyl]amino]-6-amino-1-oxohexan-2-yl]-[2-[[2-[4-[(2R,4R,5R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxybutylamino]-2-oxoethyl]amino]-2-oxoethyl]amino]acetyl]amino]acetyl]amino]butoxy]-3,4-diacetyloxyoxan-2-yl]methyl acetate is sourced from PubChem (CID 165380238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).