[(3aS,5R,6R,7S,7aR)-2-[2-[2-[[(3aS,5R,6R,7S,7aR)-6,7-diacetyloxy-5-(acetyloxymethyl)-3,3a,5,6,7,7a-hexahydropyrano[2,3-d][1,3]thiazol-2-ylidene]amino]ethyl-[(3aS,5R,6R,7S,7aR)-6,7-diacetyloxy-5-(acetyloxymethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[2,3-d][1,3]thiazol-2-yl]amino]ethylimino]-6,7-diacetyloxy-3,3a,5,6,7,7a-hexahydropyrano[2,3-d][1,3]thiazol-5-yl]methyl acetate

C43H58N6O21S3 — CID 136703558

About [(3aS,5R,6R,7S,7aR)-2-[2-[2-[[(3aS,5R,6R,7S,7aR)-6,7-diacetyloxy-5-(acetyloxymethyl)-3,3a,5,6,7,7a-hexahydropyrano[2,3-d][1,3]thiazol-2-ylidene]amino]ethyl-[(3aS,5R,6R,7S,7aR)-6,7-diacetyloxy-5-(acetyloxymethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[2,3-d][1,3]thiazol-2-yl]amino]ethylimino]-6,7-diacetyloxy-3,3a,5,6,7,7a-hexahydropyrano[2,3-d][1,3]thiazol-5-yl]methyl acetate

[(3aS,5R,6R,7S,7aR)-2-[2-[2-[[(3aS,5R,6R,7S,7aR)-6,7-diacetyloxy-5-(acetyloxymethyl)-3,3a,5,6,7,7a-hexahydropyrano[2,3-d][1,3]thiazol-2-ylidene]amino]ethyl-[(3aS,5R,6R,7S,7aR)-6,7-diacetyloxy-5-(acetyloxymethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[2,3-d][1,3]thiazol-2-yl]amino]ethylimino]-6,7-diacetyloxy-3,3a,5,6,7,7a-hexahydropyrano[2,3-d][1,3]thiazol-5-yl]methyl acetate (PubChem CID 136703558) has the molecular formula C43H58N6O21S3 and a molecular weight of 1091.16 g/mol. Its IUPAC name is [(3aS,5R,6R,7S,7aR)-2-[2-[2-[[(3aS,5R,6R,7S,7aR)-6,7-diacetyloxy-5-(acetyloxymethyl)-3,3a,5,6,7,7a-hexahydropyrano[2,3-d][1,3]thiazol-2-ylidene]amino]ethyl-[(3aS,5R,6R,7S,7aR)-6,7-diacetyloxy-5-(acetyloxymethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[2,3-d][1,3]thiazol-2-yl]amino]ethylimino]-6,7-diacetyloxy-3,3a,5,6,7,7a-hexahydropyrano[2,3-d][1,3]thiazol-5-yl]methyl acetate.

Molecular Properties

• Compound Name: [(3aS,5R,6R,7S,7aR)-2-[2-[2-[[(3aS,5R,6R,7S,7aR)-6,7-diacetyloxy-5-(acetyloxymethyl)-3,3a,5,6,7,7a-hexahydropyrano[2,3-d][1,3]thiazol-2-ylidene]amino]ethyl-[(3aS,5R,6R,7S,7aR)-6,7-diacetyloxy-5-(acetyloxymethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[2,3-d][1,3]thiazol-2-yl]amino]ethylimino]-6,7-diacetyloxy-3,3a,5,6,7,7a-hexahydropyrano[2,3-d][1,3]thiazol-5-yl]methyl acetate
• PubChem CID: 136703558
• Molecular Formula: C43H58N6O21S3
• Molecular Weight: 1091.16 g/mol
• Exact Mass: 1090.28
• IUPAC Name: [(3aS,5R,6R,7S,7aR)-2-[2-[2-[[(3aS,5R,6R,7S,7aR)-6,7-diacetyloxy-5-(acetyloxymethyl)-3,3a,5,6,7,7a-hexahydropyrano[2,3-d][1,3]thiazol-2-ylidene]amino]ethyl-[(3aS,5R,6R,7S,7aR)-6,7-diacetyloxy-5-(acetyloxymethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[2,3-d][1,3]thiazol-2-yl]amino]ethylimino]-6,7-diacetyloxy-3,3a,5,6,7,7a-hexahydropyrano[2,3-d][1,3]thiazol-5-yl]methyl acetate
• SMILES: CC(=O)OC[C@H]1O[C@@H]2N=C(N(CC/N=C3/N[C@H]4O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]4S3)CC/N=C3\N[C@H]4O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]4S3)S[C@@H]2[C@@H](OC(C)=O)[C@@H]1OC(C)=O
• InChI: InChI=1S/C43H58N6O21S3/c1-17(50)59-14-26-29(62-20(4)53)32(65-23(7)56)35-38(68-26)46-41(71-35)44-10-12-49(43-48-40-37(73-43)34(67-25(9)58)31(64-22(6)55)28(70-40)16-61-19(3)52)13-11-45-42-47-39-36(72-42)33(66-24(8)57)30(63-21(5)54)27(69-39)15-60-18(2)51/h26-40H,10-16H2,1-9H3,(H,44,46)(H,45,47)/t26-,27-,28-,29-,30-,31-,32+,33+,34+,35-,36-,37-,38+,39+,40+/m1/s1
• InChIKey: SPCKKIQWJHKVCG-JNSNQJLRSA-N
• XLogP: -0.66
• TPSA: 328.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 28
• Rotatable Bonds: 18
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1091.16
LogP ≤ 5	-0.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(3aS,5R,6R,7S,7aR)-2-[2-[2-[[(3aS,5R,6R,7S,7aR)-6,7-diacetyloxy-5-(acetyloxymethyl)-3,3a,5,6,7,7a-hexahydropyrano[2,3-d][1,3]thiazol-2-ylidene]amino]ethyl-[(3aS,5R,6R,7S,7aR)-6,7-diacetyloxy-5-(acetyloxymethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[2,3-d][1,3]thiazol-2-yl]amino]ethylimino]-6,7-diacetyloxy-3,3a,5,6,7,7a-hexahydropyrano[2,3-d][1,3]thiazol-5-yl]methyl acetate?

The IUPAC name of [(3aS,5R,6R,7S,7aR)-2-[2-[2-[[(3aS,5R,6R,7S,7aR)-6,7-diacetyloxy-5-(acetyloxymethyl)-3,3a,5,6,7,7a-hexahydropyrano[2,3-d][1,3]thiazol-2-ylidene]amino]ethyl-[(3aS,5R,6R,7S,7aR)-6,7-diacetyloxy-5-(acetyloxymethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[2,3-d][1,3]thiazol-2-yl]amino]ethylimino]-6,7-diacetyloxy-3,3a,5,6,7,7a-hexahydropyrano[2,3-d][1,3]thiazol-5-yl]methyl acetate (CID 136703558) is [(3aS,5R,6R,7S,7aR)-2-[2-[2-[[(3aS,5R,6R,7S,7aR)-6,7-diacetyloxy-5-(acetyloxymethyl)-3,3a,5,6,7,7a-hexahydropyrano[2,3-d][1,3]thiazol-2-ylidene]amino]ethyl-[(3aS,5R,6R,7S,7aR)-6,7-diacetyloxy-5-(acetyloxymethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[2,3-d][1,3]thiazol-2-yl]amino]ethylimino]-6,7-diacetyloxy-3,3a,5,6,7,7a-hexahydropyrano[2,3-d][1,3]thiazol-5-yl]methyl acetate.

What is the SMILES notation for [(3aS,5R,6R,7S,7aR)-2-[2-[2-[[(3aS,5R,6R,7S,7aR)-6,7-diacetyloxy-5-(acetyloxymethyl)-3,3a,5,6,7,7a-hexahydropyrano[2,3-d][1,3]thiazol-2-ylidene]amino]ethyl-[(3aS,5R,6R,7S,7aR)-6,7-diacetyloxy-5-(acetyloxymethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[2,3-d][1,3]thiazol-2-yl]amino]ethylimino]-6,7-diacetyloxy-3,3a,5,6,7,7a-hexahydropyrano[2,3-d][1,3]thiazol-5-yl]methyl acetate?

The canonical SMILES for [(3aS,5R,6R,7S,7aR)-2-[2-[2-[[(3aS,5R,6R,7S,7aR)-6,7-diacetyloxy-5-(acetyloxymethyl)-3,3a,5,6,7,7a-hexahydropyrano[2,3-d][1,3]thiazol-2-ylidene]amino]ethyl-[(3aS,5R,6R,7S,7aR)-6,7-diacetyloxy-5-(acetyloxymethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[2,3-d][1,3]thiazol-2-yl]amino]ethylimino]-6,7-diacetyloxy-3,3a,5,6,7,7a-hexahydropyrano[2,3-d][1,3]thiazol-5-yl]methyl acetate is CC(=O)OC[C@H]1O[C@@H]2N=C(N(CC/N=C3/N[C@H]4O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]4S3)CC/N=C3\N[C@H]4O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]4S3)S[C@@H]2[C@@H](OC(C)=O)[C@@H]1OC(C)=O.

What is the InChIKey of [(3aS,5R,6R,7S,7aR)-2-[2-[2-[[(3aS,5R,6R,7S,7aR)-6,7-diacetyloxy-5-(acetyloxymethyl)-3,3a,5,6,7,7a-hexahydropyrano[2,3-d][1,3]thiazol-2-ylidene]amino]ethyl-[(3aS,5R,6R,7S,7aR)-6,7-diacetyloxy-5-(acetyloxymethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[2,3-d][1,3]thiazol-2-yl]amino]ethylimino]-6,7-diacetyloxy-3,3a,5,6,7,7a-hexahydropyrano[2,3-d][1,3]thiazol-5-yl]methyl acetate?

The InChIKey is SPCKKIQWJHKVCG-JNSNQJLRSA-N. The full InChI is InChI=1S/C43H58N6O21S3/c1-17(50)59-14-26-29(62-20(4)53)32(65-23(7)56)35-38(68-26)46-41(71-35)44-10-12-49(43-48-40-37(73-43)34(67-25(9)58)31(64-22(6)55)28(70-40)16-61-19(3)52)13-11-45-42-47-39-36(72-42)33(66-24(8)57)30(63-21(5)54)27(69-39)15-60-18(2)51/h26-40H,10-16H2,1-9H3,(H,44,46)(H,45,47)/t26-,27-,28-,29-,30-,31-,32+,33+,34+,35-,36-,37-,38+,39+,40+/m1/s1.

What are the key properties of [(3aS,5R,6R,7S,7aR)-2-[2-[2-[[(3aS,5R,6R,7S,7aR)-6,7-diacetyloxy-5-(acetyloxymethyl)-3,3a,5,6,7,7a-hexahydropyrano[2,3-d][1,3]thiazol-2-ylidene]amino]ethyl-[(3aS,5R,6R,7S,7aR)-6,7-diacetyloxy-5-(acetyloxymethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[2,3-d][1,3]thiazol-2-yl]amino]ethylimino]-6,7-diacetyloxy-3,3a,5,6,7,7a-hexahydropyrano[2,3-d][1,3]thiazol-5-yl]methyl acetate?

[(3aS,5R,6R,7S,7aR)-2-[2-[2-[[(3aS,5R,6R,7S,7aR)-6,7-diacetyloxy-5-(acetyloxymethyl)-3,3a,5,6,7,7a-hexahydropyrano[2,3-d][1,3]thiazol-2-ylidene]amino]ethyl-[(3aS,5R,6R,7S,7aR)-6,7-diacetyloxy-5-(acetyloxymethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[2,3-d][1,3]thiazol-2-yl]amino]ethylimino]-6,7-diacetyloxy-3,3a,5,6,7,7a-hexahydropyrano[2,3-d][1,3]thiazol-5-yl]methyl acetate has a molecular weight of 1091.16 g/mol, XLogP of -0.66, 18 rotatable bonds, 2 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for [(3aS,5R,6R,7S,7aR)-2-[2-[2-[[(3aS,5R,6R,7S,7aR)-6,7-diacetyloxy-5-(acetyloxymethyl)-3,3a,5,6,7,7a-hexahydropyrano[2,3-d][1,3]thiazol-2-ylidene]amino]ethyl-[(3aS,5R,6R,7S,7aR)-6,7-diacetyloxy-5-(acetyloxymethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[2,3-d][1,3]thiazol-2-yl]amino]ethylimino]-6,7-diacetyloxy-3,3a,5,6,7,7a-hexahydropyrano[2,3-d][1,3]thiazol-5-yl]methyl acetate is sourced from PubChem (CID 136703558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).