[(2R,3S,4S,5R,6S)-4-acetyloxy-6-[[8,11-diacetyloxy-10-(diacetylamino)-15-methyl-17-oxo-18-oxapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2(7),3,5,8,10,12(20),13,15-nonaen-3-yl]oxy]-5-[(2R,3R,4S,5S,6R)-3,5-diacetyloxy-4-methoxy-6-methyloxan-2-yl]oxy-2-methyloxan-3-yl] acetate

C49H51NO21 — CID 10418486

About [(2R,3S,4S,5R,6S)-4-acetyloxy-6-[[8,11-diacetyloxy-10-(diacetylamino)-15-methyl-17-oxo-18-oxapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2(7),3,5,8,10,12(20),13,15-nonaen-3-yl]oxy]-5-[(2R,3R,4S,5S,6R)-3,5-diacetyloxy-4-methoxy-6-methyloxan-2-yl]oxy-2-methyloxan-3-yl] acetate

[(2R,3S,4S,5R,6S)-4-acetyloxy-6-[[8,11-diacetyloxy-10-(diacetylamino)-15-methyl-17-oxo-18-oxapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2(7),3,5,8,10,12(20),13,15-nonaen-3-yl]oxy]-5-[(2R,3R,4S,5S,6R)-3,5-diacetyloxy-4-methoxy-6-methyloxan-2-yl]oxy-2-methyloxan-3-yl] acetate (PubChem CID 10418486) has the molecular formula C49H51NO21 and a molecular weight of 989.93 g/mol. Its IUPAC name is [(2R,3S,4S,5R,6S)-4-acetyloxy-6-[[8,11-diacetyloxy-10-(diacetylamino)-15-methyl-17-oxo-18-oxapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2(7),3,5,8,10,12(20),13,15-nonaen-3-yl]oxy]-5-[(2R,3R,4S,5S,6R)-3,5-diacetyloxy-4-methoxy-6-methyloxan-2-yl]oxy-2-methyloxan-3-yl] acetate.

Molecular Properties

• Compound Name: [(2R,3S,4S,5R,6S)-4-acetyloxy-6-[[8,11-diacetyloxy-10-(diacetylamino)-15-methyl-17-oxo-18-oxapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2(7),3,5,8,10,12(20),13,15-nonaen-3-yl]oxy]-5-[(2R,3R,4S,5S,6R)-3,5-diacetyloxy-4-methoxy-6-methyloxan-2-yl]oxy-2-methyloxan-3-yl] acetate
• PubChem CID: 10418486
• Molecular Formula: C49H51NO21
• Molecular Weight: 989.93 g/mol
• Exact Mass: 989.30
• IUPAC Name: [(2R,3S,4S,5R,6S)-4-acetyloxy-6-[[8,11-diacetyloxy-10-(diacetylamino)-15-methyl-17-oxo-18-oxapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2(7),3,5,8,10,12(20),13,15-nonaen-3-yl]oxy]-5-[(2R,3R,4S,5S,6R)-3,5-diacetyloxy-4-methoxy-6-methyloxan-2-yl]oxy-2-methyloxan-3-yl] acetate
• SMILES: CO[C@H]1[C@@H](OC(C)=O)[C@@H](C)O[C@H](O[C@H]2[C@H](Oc3cccc4c(OC(C)=O)c5c(N(C(C)=O)C(C)=O)c(OC(C)=O)c6ccc(C)c7c(=O)oc(c34)c5c67)O[C@H](C)[C@H](OC(C)=O)[C@@H]2OC(C)=O)[C@@H]1OC(C)=O
• InChI: InChI=1S/C49H51NO21/c1-18-16-17-30-34-32(18)47(59)70-42-33-29(40(65-25(8)55)36(35(34)42)37(41(30)66-26(9)56)50(21(4)51)22(5)52)14-13-15-31(33)69-48-46(44(67-27(10)57)39(20(3)61-48)64-24(7)54)71-49-45(68-28(11)58)43(60-12)38(19(2)62-49)63-23(6)53/h13-17,19-20,38-39,43-46,48-49H,1-12H3/t19-,20-,38+,39+,43+,44+,45-,46-,48+,49-/m1/s1
• InChIKey: BPMGFJFQILWFMC-JTVBFZCNSA-N
• XLogP: 4.74
• TPSA: 271.54 Ų
• H-Bond Acceptors: 21
• Rotatable Bonds: 12
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	989.93
LogP ≤ 5	4.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5R,6S)-4-acetyloxy-6-[[8,11-diacetyloxy-10-(diacetylamino)-15-methyl-17-oxo-18-oxapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2(7),3,5,8,10,12(20),13,15-nonaen-3-yl]oxy]-5-[(2R,3R,4S,5S,6R)-3,5-diacetyloxy-4-methoxy-6-methyloxan-2-yl]oxy-2-methyloxan-3-yl] acetate?

The IUPAC name of [(2R,3S,4S,5R,6S)-4-acetyloxy-6-[[8,11-diacetyloxy-10-(diacetylamino)-15-methyl-17-oxo-18-oxapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2(7),3,5,8,10,12(20),13,15-nonaen-3-yl]oxy]-5-[(2R,3R,4S,5S,6R)-3,5-diacetyloxy-4-methoxy-6-methyloxan-2-yl]oxy-2-methyloxan-3-yl] acetate (CID 10418486) is [(2R,3S,4S,5R,6S)-4-acetyloxy-6-[[8,11-diacetyloxy-10-(diacetylamino)-15-methyl-17-oxo-18-oxapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2(7),3,5,8,10,12(20),13,15-nonaen-3-yl]oxy]-5-[(2R,3R,4S,5S,6R)-3,5-diacetyloxy-4-methoxy-6-methyloxan-2-yl]oxy-2-methyloxan-3-yl] acetate.

What is the SMILES notation for [(2R,3S,4S,5R,6S)-4-acetyloxy-6-[[8,11-diacetyloxy-10-(diacetylamino)-15-methyl-17-oxo-18-oxapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2(7),3,5,8,10,12(20),13,15-nonaen-3-yl]oxy]-5-[(2R,3R,4S,5S,6R)-3,5-diacetyloxy-4-methoxy-6-methyloxan-2-yl]oxy-2-methyloxan-3-yl] acetate?

The canonical SMILES for [(2R,3S,4S,5R,6S)-4-acetyloxy-6-[[8,11-diacetyloxy-10-(diacetylamino)-15-methyl-17-oxo-18-oxapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2(7),3,5,8,10,12(20),13,15-nonaen-3-yl]oxy]-5-[(2R,3R,4S,5S,6R)-3,5-diacetyloxy-4-methoxy-6-methyloxan-2-yl]oxy-2-methyloxan-3-yl] acetate is CO[C@H]1[C@@H](OC(C)=O)[C@@H](C)O[C@H](O[C@H]2[C@H](Oc3cccc4c(OC(C)=O)c5c(N(C(C)=O)C(C)=O)c(OC(C)=O)c6ccc(C)c7c(=O)oc(c34)c5c67)O[C@H](C)[C@H](OC(C)=O)[C@@H]2OC(C)=O)[C@@H]1OC(C)=O.

What is the InChIKey of [(2R,3S,4S,5R,6S)-4-acetyloxy-6-[[8,11-diacetyloxy-10-(diacetylamino)-15-methyl-17-oxo-18-oxapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2(7),3,5,8,10,12(20),13,15-nonaen-3-yl]oxy]-5-[(2R,3R,4S,5S,6R)-3,5-diacetyloxy-4-methoxy-6-methyloxan-2-yl]oxy-2-methyloxan-3-yl] acetate?

The InChIKey is BPMGFJFQILWFMC-JTVBFZCNSA-N. The full InChI is InChI=1S/C49H51NO21/c1-18-16-17-30-34-32(18)47(59)70-42-33-29(40(65-25(8)55)36(35(34)42)37(41(30)66-26(9)56)50(21(4)51)22(5)52)14-13-15-31(33)69-48-46(44(67-27(10)57)39(20(3)61-48)64-24(7)54)71-49-45(68-28(11)58)43(60-12)38(19(2)62-49)63-23(6)53/h13-17,19-20,38-39,43-46,48-49H,1-12H3/t19-,20-,38+,39+,43+,44+,45-,46-,48+,49-/m1/s1.

What are the key properties of [(2R,3S,4S,5R,6S)-4-acetyloxy-6-[[8,11-diacetyloxy-10-(diacetylamino)-15-methyl-17-oxo-18-oxapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2(7),3,5,8,10,12(20),13,15-nonaen-3-yl]oxy]-5-[(2R,3R,4S,5S,6R)-3,5-diacetyloxy-4-methoxy-6-methyloxan-2-yl]oxy-2-methyloxan-3-yl] acetate?

[(2R,3S,4S,5R,6S)-4-acetyloxy-6-[[8,11-diacetyloxy-10-(diacetylamino)-15-methyl-17-oxo-18-oxapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2(7),3,5,8,10,12(20),13,15-nonaen-3-yl]oxy]-5-[(2R,3R,4S,5S,6R)-3,5-diacetyloxy-4-methoxy-6-methyloxan-2-yl]oxy-2-methyloxan-3-yl] acetate has a molecular weight of 989.93 g/mol, XLogP of 4.74, 12 rotatable bonds, 0 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4S,5R,6S)-4-acetyloxy-6-[[8,11-diacetyloxy-10-(diacetylamino)-15-methyl-17-oxo-18-oxapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2(7),3,5,8,10,12(20),13,15-nonaen-3-yl]oxy]-5-[(2R,3R,4S,5S,6R)-3,5-diacetyloxy-4-methoxy-6-methyloxan-2-yl]oxy-2-methyloxan-3-yl] acetate is sourced from PubChem (CID 10418486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).