[(2S,3S,4R,6R)-6-[[(2R,4R,5R,6S,7S,8R,11R,12S,19R,20R)-5-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-11-ethyl-4-methoxy-2,4,6,8,12,19-hexamethyl-9,14-dioxo-10,13-dioxa-15,18-diazatricyclo[10.6.2.015,20]icos-1(18)-en-7-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] acetate

C43H73N3O13 — CID 11735515

About [(2S,3S,4R,6R)-6-[[(2R,4R,5R,6S,7S,8R,11R,12S,19R,20R)-5-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-11-ethyl-4-methoxy-2,4,6,8,12,19-hexamethyl-9,14-dioxo-10,13-dioxa-15,18-diazatricyclo[10.6.2.015,20]icos-1(18)-en-7-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] acetate

[(2S,3S,4R,6R)-6-[[(2R,4R,5R,6S,7S,8R,11R,12S,19R,20R)-5-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-11-ethyl-4-methoxy-2,4,6,8,12,19-hexamethyl-9,14-dioxo-10,13-dioxa-15,18-diazatricyclo[10.6.2.015,20]icos-1(18)-en-7-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] acetate (PubChem CID 11735515) has the molecular formula C43H73N3O13 and a molecular weight of 840.06 g/mol. Its IUPAC name is [(2S,3S,4R,6R)-6-[[(2R,4R,5R,6S,7S,8R,11R,12S,19R,20R)-5-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-11-ethyl-4-methoxy-2,4,6,8,12,19-hexamethyl-9,14-dioxo-10,13-dioxa-15,18-diazatricyclo[10.6.2.015,20]icos-1(18)-en-7-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] acetate.

Molecular Properties

• Compound Name: [(2S,3S,4R,6R)-6-[[(2R,4R,5R,6S,7S,8R,11R,12S,19R,20R)-5-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-11-ethyl-4-methoxy-2,4,6,8,12,19-hexamethyl-9,14-dioxo-10,13-dioxa-15,18-diazatricyclo[10.6.2.015,20]icos-1(18)-en-7-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] acetate
• PubChem CID: 11735515
• Molecular Formula: C43H73N3O13
• Molecular Weight: 840.06 g/mol
• Exact Mass: 839.51
• IUPAC Name: [(2S,3S,4R,6R)-6-[[(2R,4R,5R,6S,7S,8R,11R,12S,19R,20R)-5-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-11-ethyl-4-methoxy-2,4,6,8,12,19-hexamethyl-9,14-dioxo-10,13-dioxa-15,18-diazatricyclo[10.6.2.015,20]icos-1(18)-en-7-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] acetate
• SMILES: CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](OC(C)=O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C2=NCCN3C(=O)O[C@@]1(C)[C@H]3[C@H]2C
• InChI: InChI=1S/C43H73N3O13/c1-16-30-43(11)35-24(4)32(44-17-18-46(35)40(50)59-43)22(2)20-41(9,51-14)36(58-39-33(48)29(45(12)13)19-23(3)53-39)25(5)34(26(6)38(49)56-30)57-31-21-42(10,52-15)37(27(7)54-31)55-28(8)47/h22-27,29-31,33-37,39,48H,16-21H2,1-15H3/t22-,23-,24+,25+,26-,27+,29+,30-,31+,33-,34+,35-,36-,37+,39+,41-,42-,43-/m1/s1
• InChIKey: ITIZLDQILSAALB-ITEDMDMXSA-N
• XLogP: 4.36
• TPSA: 173.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 15
• Rotatable Bonds: 9
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	840.06
LogP ≤ 5	4.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4R,6R)-6-[[(2R,4R,5R,6S,7S,8R,11R,12S,19R,20R)-5-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-11-ethyl-4-methoxy-2,4,6,8,12,19-hexamethyl-9,14-dioxo-10,13-dioxa-15,18-diazatricyclo[10.6.2.015,20]icos-1(18)-en-7-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] acetate?

The IUPAC name of [(2S,3S,4R,6R)-6-[[(2R,4R,5R,6S,7S,8R,11R,12S,19R,20R)-5-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-11-ethyl-4-methoxy-2,4,6,8,12,19-hexamethyl-9,14-dioxo-10,13-dioxa-15,18-diazatricyclo[10.6.2.015,20]icos-1(18)-en-7-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] acetate (CID 11735515) is [(2S,3S,4R,6R)-6-[[(2R,4R,5R,6S,7S,8R,11R,12S,19R,20R)-5-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-11-ethyl-4-methoxy-2,4,6,8,12,19-hexamethyl-9,14-dioxo-10,13-dioxa-15,18-diazatricyclo[10.6.2.015,20]icos-1(18)-en-7-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] acetate.

What is the SMILES notation for [(2S,3S,4R,6R)-6-[[(2R,4R,5R,6S,7S,8R,11R,12S,19R,20R)-5-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-11-ethyl-4-methoxy-2,4,6,8,12,19-hexamethyl-9,14-dioxo-10,13-dioxa-15,18-diazatricyclo[10.6.2.015,20]icos-1(18)-en-7-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] acetate?

The canonical SMILES for [(2S,3S,4R,6R)-6-[[(2R,4R,5R,6S,7S,8R,11R,12S,19R,20R)-5-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-11-ethyl-4-methoxy-2,4,6,8,12,19-hexamethyl-9,14-dioxo-10,13-dioxa-15,18-diazatricyclo[10.6.2.015,20]icos-1(18)-en-7-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] acetate is CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](OC(C)=O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C2=NCCN3C(=O)O[C@@]1(C)[C@H]3[C@H]2C.

What is the InChIKey of [(2S,3S,4R,6R)-6-[[(2R,4R,5R,6S,7S,8R,11R,12S,19R,20R)-5-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-11-ethyl-4-methoxy-2,4,6,8,12,19-hexamethyl-9,14-dioxo-10,13-dioxa-15,18-diazatricyclo[10.6.2.015,20]icos-1(18)-en-7-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] acetate?

The InChIKey is ITIZLDQILSAALB-ITEDMDMXSA-N. The full InChI is InChI=1S/C43H73N3O13/c1-16-30-43(11)35-24(4)32(44-17-18-46(35)40(50)59-43)22(2)20-41(9,51-14)36(58-39-33(48)29(45(12)13)19-23(3)53-39)25(5)34(26(6)38(49)56-30)57-31-21-42(10,52-15)37(27(7)54-31)55-28(8)47/h22-27,29-31,33-37,39,48H,16-21H2,1-15H3/t22-,23-,24+,25+,26-,27+,29+,30-,31+,33-,34+,35-,36-,37+,39+,41-,42-,43-/m1/s1.

What are the key properties of [(2S,3S,4R,6R)-6-[[(2R,4R,5R,6S,7S,8R,11R,12S,19R,20R)-5-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-11-ethyl-4-methoxy-2,4,6,8,12,19-hexamethyl-9,14-dioxo-10,13-dioxa-15,18-diazatricyclo[10.6.2.015,20]icos-1(18)-en-7-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] acetate?

[(2S,3S,4R,6R)-6-[[(2R,4R,5R,6S,7S,8R,11R,12S,19R,20R)-5-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-11-ethyl-4-methoxy-2,4,6,8,12,19-hexamethyl-9,14-dioxo-10,13-dioxa-15,18-diazatricyclo[10.6.2.015,20]icos-1(18)-en-7-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] acetate has a molecular weight of 840.06 g/mol, XLogP of 4.36, 9 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3S,4R,6R)-6-[[(2R,4R,5R,6S,7S,8R,11R,12S,19R,20R)-5-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-11-ethyl-4-methoxy-2,4,6,8,12,19-hexamethyl-9,14-dioxo-10,13-dioxa-15,18-diazatricyclo[10.6.2.015,20]icos-1(18)-en-7-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] acetate is sourced from PubChem (CID 11735515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).