[(2R,3R,4S,5S)-3,5-diacetyloxy-6-[(2R,3S,4S,5R,6S)-4-acetyloxy-6-ethyl-5-methyl-2-[2-[2-(phenylmethoxycarbonylamino)ethoxy]ethoxy]oxan-3-yl]oxy-4-carbamoyloxyoxan-2-yl]methyl acetate

C35H50N2O17 — CID 67967704

About [(2R,3R,4S,5S)-3,5-diacetyloxy-6-[(2R,3S,4S,5R,6S)-4-acetyloxy-6-ethyl-5-methyl-2-[2-[2-(phenylmethoxycarbonylamino)ethoxy]ethoxy]oxan-3-yl]oxy-4-carbamoyloxyoxan-2-yl]methyl acetate

[(2R,3R,4S,5S)-3,5-diacetyloxy-6-[(2R,3S,4S,5R,6S)-4-acetyloxy-6-ethyl-5-methyl-2-[2-[2-(phenylmethoxycarbonylamino)ethoxy]ethoxy]oxan-3-yl]oxy-4-carbamoyloxyoxan-2-yl]methyl acetate (PubChem CID 67967704) has the molecular formula C35H50N2O17 and a molecular weight of 770.78 g/mol. Its IUPAC name is [(2R,3R,4S,5S)-3,5-diacetyloxy-6-[(2R,3S,4S,5R,6S)-4-acetyloxy-6-ethyl-5-methyl-2-[2-[2-(phenylmethoxycarbonylamino)ethoxy]ethoxy]oxan-3-yl]oxy-4-carbamoyloxyoxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(2R,3R,4S,5S)-3,5-diacetyloxy-6-[(2R,3S,4S,5R,6S)-4-acetyloxy-6-ethyl-5-methyl-2-[2-[2-(phenylmethoxycarbonylamino)ethoxy]ethoxy]oxan-3-yl]oxy-4-carbamoyloxyoxan-2-yl]methyl acetate
• PubChem CID: 67967704
• Molecular Formula: C35H50N2O17
• Molecular Weight: 770.78 g/mol
• Exact Mass: 770.31
• IUPAC Name: [(2R,3R,4S,5S)-3,5-diacetyloxy-6-[(2R,3S,4S,5R,6S)-4-acetyloxy-6-ethyl-5-methyl-2-[2-[2-(phenylmethoxycarbonylamino)ethoxy]ethoxy]oxan-3-yl]oxy-4-carbamoyloxyoxan-2-yl]methyl acetate
• SMILES: CC[C@@H]1O[C@@H](OCCOCCNC(=O)OCc2ccccc2)[C@@H](OC2O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(N)=O)[C@@H]2OC(C)=O)[C@@H](OC(C)=O)[C@@H]1C
• InChI: InChI=1S/C35H50N2O17/c1-7-25-19(2)27(48-21(4)39)30(32(51-25)45-16-15-44-14-13-37-35(43)47-17-24-11-9-8-10-12-24)53-33-31(50-23(6)41)29(54-34(36)42)28(49-22(5)40)26(52-33)18-46-20(3)38/h8-12,19,25-33H,7,13-18H2,1-6H3,(H2,36,42)(H,37,43)/t19-,25+,26-,27+,28-,29+,30+,31+,32-,33?/m1/s1
• InChIKey: GQRSOWQWULUDLZ-QGDYANHMSA-N
• XLogP: 1.65
• TPSA: 242.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 17
• Rotatable Bonds: 18
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	770.78
LogP ≤ 5	1.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	17

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 [(2R,3R,4S,5S)-3,5-diacetyloxy-6-[(2R,3S,4S,5R,6S)-4-acetyloxy-6-ethyl-5-methyl-2-[2-[2-(phenylmethoxycarbonylamino)ethoxy]ethoxy]oxan-3-yl]oxy-4-carbamoyloxyoxan-2-yl]methyl acetate?

The IUPAC name of [(2R,3R,4S,5S)-3,5-diacetyloxy-6-[(2R,3S,4S,5R,6S)-4-acetyloxy-6-ethyl-5-methyl-2-[2-[2-(phenylmethoxycarbonylamino)ethoxy]ethoxy]oxan-3-yl]oxy-4-carbamoyloxyoxan-2-yl]methyl acetate (CID 67967704) is [(2R,3R,4S,5S)-3,5-diacetyloxy-6-[(2R,3S,4S,5R,6S)-4-acetyloxy-6-ethyl-5-methyl-2-[2-[2-(phenylmethoxycarbonylamino)ethoxy]ethoxy]oxan-3-yl]oxy-4-carbamoyloxyoxan-2-yl]methyl acetate.

What is the SMILES notation for [(2R,3R,4S,5S)-3,5-diacetyloxy-6-[(2R,3S,4S,5R,6S)-4-acetyloxy-6-ethyl-5-methyl-2-[2-[2-(phenylmethoxycarbonylamino)ethoxy]ethoxy]oxan-3-yl]oxy-4-carbamoyloxyoxan-2-yl]methyl acetate?

The canonical SMILES for [(2R,3R,4S,5S)-3,5-diacetyloxy-6-[(2R,3S,4S,5R,6S)-4-acetyloxy-6-ethyl-5-methyl-2-[2-[2-(phenylmethoxycarbonylamino)ethoxy]ethoxy]oxan-3-yl]oxy-4-carbamoyloxyoxan-2-yl]methyl acetate is CC[C@@H]1O[C@@H](OCCOCCNC(=O)OCc2ccccc2)[C@@H](OC2O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(N)=O)[C@@H]2OC(C)=O)[C@@H](OC(C)=O)[C@@H]1C.

What is the InChIKey of [(2R,3R,4S,5S)-3,5-diacetyloxy-6-[(2R,3S,4S,5R,6S)-4-acetyloxy-6-ethyl-5-methyl-2-[2-[2-(phenylmethoxycarbonylamino)ethoxy]ethoxy]oxan-3-yl]oxy-4-carbamoyloxyoxan-2-yl]methyl acetate?

The InChIKey is GQRSOWQWULUDLZ-QGDYANHMSA-N. The full InChI is InChI=1S/C35H50N2O17/c1-7-25-19(2)27(48-21(4)39)30(32(51-25)45-16-15-44-14-13-37-35(43)47-17-24-11-9-8-10-12-24)53-33-31(50-23(6)41)29(54-34(36)42)28(49-22(5)40)26(52-33)18-46-20(3)38/h8-12,19,25-33H,7,13-18H2,1-6H3,(H2,36,42)(H,37,43)/t19-,25+,26-,27+,28-,29+,30+,31+,32-,33?/m1/s1.

What are the key properties of [(2R,3R,4S,5S)-3,5-diacetyloxy-6-[(2R,3S,4S,5R,6S)-4-acetyloxy-6-ethyl-5-methyl-2-[2-[2-(phenylmethoxycarbonylamino)ethoxy]ethoxy]oxan-3-yl]oxy-4-carbamoyloxyoxan-2-yl]methyl acetate?

[(2R,3R,4S,5S)-3,5-diacetyloxy-6-[(2R,3S,4S,5R,6S)-4-acetyloxy-6-ethyl-5-methyl-2-[2-[2-(phenylmethoxycarbonylamino)ethoxy]ethoxy]oxan-3-yl]oxy-4-carbamoyloxyoxan-2-yl]methyl acetate has a molecular weight of 770.78 g/mol, XLogP of 1.65, 18 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4S,5S)-3,5-diacetyloxy-6-[(2R,3S,4S,5R,6S)-4-acetyloxy-6-ethyl-5-methyl-2-[2-[2-(phenylmethoxycarbonylamino)ethoxy]ethoxy]oxan-3-yl]oxy-4-carbamoyloxyoxan-2-yl]methyl acetate is sourced from PubChem (CID 67967704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).