[6-[[(3R,4S,5S,6R,7R,9R,10S,11S,12R,13S,14R)-10-amino-14-ethyl-7,12,13-trihydroxy-6-(3-hydroxy-4,6-dimethyloxan-2-yl)oxy-3,5,7,9,11,13-hexamethyl-2-oxo-oxacyclotetradec-4-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] N-[4-[[6-[[(3R,4S,5S,6R,7R,9R,10S,11S,12R,13S,14R)-10-amino-14-ethyl-7,12,13-trihydroxy-6-(3-hydroxy-4,6-dimethyloxan-2-yl)oxy-3,5,7,9,11,13-hexamethyl-2-oxo-oxacyclotetradec-4-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl]oxycarbonylamino]butyl]carbamate

C78H142N4O26 — CID 58803948

About [6-[[(3R,4S,5S,6R,7R,9R,10S,11S,12R,13S,14R)-10-amino-14-ethyl-7,12,13-trihydroxy-6-(3-hydroxy-4,6-dimethyloxan-2-yl)oxy-3,5,7,9,11,13-hexamethyl-2-oxo-oxacyclotetradec-4-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] N-[4-[[6-[[(3R,4S,5S,6R,7R,9R,10S,11S,12R,13S,14R)-10-amino-14-ethyl-7,12,13-trihydroxy-6-(3-hydroxy-4,6-dimethyloxan-2-yl)oxy-3,5,7,9,11,13-hexamethyl-2-oxo-oxacyclotetradec-4-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl]oxycarbonylamino]butyl]carbamate

[6-[[(3R,4S,5S,6R,7R,9R,10S,11S,12R,13S,14R)-10-amino-14-ethyl-7,12,13-trihydroxy-6-(3-hydroxy-4,6-dimethyloxan-2-yl)oxy-3,5,7,9,11,13-hexamethyl-2-oxo-oxacyclotetradec-4-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] N-[4-[[6-[[(3R,4S,5S,6R,7R,9R,10S,11S,12R,13S,14R)-10-amino-14-ethyl-7,12,13-trihydroxy-6-(3-hydroxy-4,6-dimethyloxan-2-yl)oxy-3,5,7,9,11,13-hexamethyl-2-oxo-oxacyclotetradec-4-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl]oxycarbonylamino]butyl]carbamate (PubChem CID 58803948) has the molecular formula C78H142N4O26 and a molecular weight of 1552.00 g/mol. Its IUPAC name is [6-[[(3R,4S,5S,6R,7R,9R,10S,11S,12R,13S,14R)-10-amino-14-ethyl-7,12,13-trihydroxy-6-(3-hydroxy-4,6-dimethyloxan-2-yl)oxy-3,5,7,9,11,13-hexamethyl-2-oxo-oxacyclotetradec-4-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] N-[4-[[6-[[(3R,4S,5S,6R,7R,9R,10S,11S,12R,13S,14R)-10-amino-14-ethyl-7,12,13-trihydroxy-6-(3-hydroxy-4,6-dimethyloxan-2-yl)oxy-3,5,7,9,11,13-hexamethyl-2-oxo-oxacyclotetradec-4-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl]oxycarbonylamino]butyl]carbamate.

Molecular Properties

• Compound Name: [6-[[(3R,4S,5S,6R,7R,9R,10S,11S,12R,13S,14R)-10-amino-14-ethyl-7,12,13-trihydroxy-6-(3-hydroxy-4,6-dimethyloxan-2-yl)oxy-3,5,7,9,11,13-hexamethyl-2-oxo-oxacyclotetradec-4-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] N-[4-[[6-[[(3R,4S,5S,6R,7R,9R,10S,11S,12R,13S,14R)-10-amino-14-ethyl-7,12,13-trihydroxy-6-(3-hydroxy-4,6-dimethyloxan-2-yl)oxy-3,5,7,9,11,13-hexamethyl-2-oxo-oxacyclotetradec-4-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl]oxycarbonylamino]butyl]carbamate
• PubChem CID: 58803948
• Molecular Formula: C78H142N4O26
• Molecular Weight: 1552.00 g/mol
• Exact Mass: 1550.99
• IUPAC Name: [6-[[(3R,4S,5S,6R,7R,9R,10S,11S,12R,13S,14R)-10-amino-14-ethyl-7,12,13-trihydroxy-6-(3-hydroxy-4,6-dimethyloxan-2-yl)oxy-3,5,7,9,11,13-hexamethyl-2-oxo-oxacyclotetradec-4-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] N-[4-[[6-[[(3R,4S,5S,6R,7R,9R,10S,11S,12R,13S,14R)-10-amino-14-ethyl-7,12,13-trihydroxy-6-(3-hydroxy-4,6-dimethyloxan-2-yl)oxy-3,5,7,9,11,13-hexamethyl-2-oxo-oxacyclotetradec-4-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl]oxycarbonylamino]butyl]carbamate
• SMILES: CC[C@H]1OC(=O)[C@H](C)[C@@H](OC2CC(C)(OC)C(OC(=O)NCCCCNC(=O)OC3C(C)OC(O[C@H]4[C@H](C)[C@@H](OC5OC(C)CC(C)C5O)[C@](C)(O)C[C@@H](C)[C@H](N)[C@H](C)[C@@H](O)[C@](C)(O)[C@@H](CC)OC(=O)[C@@H]4C)CC3(C)OC)C(C)O2)[C@H](C)[C@@H](OC2OC(C)CC(C)C2O)[C@](C)(O)C[C@@H](C)[C@H](N)[C@H](C)[C@@H](O)[C@]1(C)O
• InChI: InChI=1S/C78H142N4O26/c1-25-51-77(21,93)61(85)43(9)55(79)39(5)33-73(17,91)63(105-69-57(83)37(3)31-41(7)97-69)45(11)59(47(13)67(87)101-51)103-53-35-75(19,95-23)65(49(15)99-53)107-71(89)81-29-27-28-30-82-72(90)108-66-50(16)100-54(36-76(66,20)96-24)104-60-46(12)64(106-70-58(84)38(4)32-42(8)98-70)74(18,92)34-40(6)56(80)44(10)62(86)78(22,94)52(26-2)102-68(88)48(60)14/h37-66,69-70,83-86,91-94H,25-36,79-80H2,1-24H3,(H,81,89)(H,82,90)/t37?,38?,39-,40-,41?,42?,43+,44+,45+,46+,47-,48-,49?,50?,51-,52-,53?,54?,55+,56+,57?,58?,59+,60+,61-,62-,63-,64-,65?,66?,69?,70?,73-,74-,75?,76?,77-,78-/m1/s1
• InChIKey: DVHDIBPDDPKPIA-IXPDEZBGSA-N
• XLogP: 5.76
• TPSA: 435.44 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 28
• Rotatable Bonds: 19
• Heavy Atoms: 108
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1552.00
LogP ≤ 5	5.76
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	28

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 [6-[[(3R,4S,5S,6R,7R,9R,10S,11S,12R,13S,14R)-10-amino-14-ethyl-7,12,13-trihydroxy-6-(3-hydroxy-4,6-dimethyloxan-2-yl)oxy-3,5,7,9,11,13-hexamethyl-2-oxo-oxacyclotetradec-4-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] N-[4-[[6-[[(3R,4S,5S,6R,7R,9R,10S,11S,12R,13S,14R)-10-amino-14-ethyl-7,12,13-trihydroxy-6-(3-hydroxy-4,6-dimethyloxan-2-yl)oxy-3,5,7,9,11,13-hexamethyl-2-oxo-oxacyclotetradec-4-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl]oxycarbonylamino]butyl]carbamate?

The IUPAC name of [6-[[(3R,4S,5S,6R,7R,9R,10S,11S,12R,13S,14R)-10-amino-14-ethyl-7,12,13-trihydroxy-6-(3-hydroxy-4,6-dimethyloxan-2-yl)oxy-3,5,7,9,11,13-hexamethyl-2-oxo-oxacyclotetradec-4-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] N-[4-[[6-[[(3R,4S,5S,6R,7R,9R,10S,11S,12R,13S,14R)-10-amino-14-ethyl-7,12,13-trihydroxy-6-(3-hydroxy-4,6-dimethyloxan-2-yl)oxy-3,5,7,9,11,13-hexamethyl-2-oxo-oxacyclotetradec-4-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl]oxycarbonylamino]butyl]carbamate (CID 58803948) is [6-[[(3R,4S,5S,6R,7R,9R,10S,11S,12R,13S,14R)-10-amino-14-ethyl-7,12,13-trihydroxy-6-(3-hydroxy-4,6-dimethyloxan-2-yl)oxy-3,5,7,9,11,13-hexamethyl-2-oxo-oxacyclotetradec-4-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] N-[4-[[6-[[(3R,4S,5S,6R,7R,9R,10S,11S,12R,13S,14R)-10-amino-14-ethyl-7,12,13-trihydroxy-6-(3-hydroxy-4,6-dimethyloxan-2-yl)oxy-3,5,7,9,11,13-hexamethyl-2-oxo-oxacyclotetradec-4-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl]oxycarbonylamino]butyl]carbamate.

What is the SMILES notation for [6-[[(3R,4S,5S,6R,7R,9R,10S,11S,12R,13S,14R)-10-amino-14-ethyl-7,12,13-trihydroxy-6-(3-hydroxy-4,6-dimethyloxan-2-yl)oxy-3,5,7,9,11,13-hexamethyl-2-oxo-oxacyclotetradec-4-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] N-[4-[[6-[[(3R,4S,5S,6R,7R,9R,10S,11S,12R,13S,14R)-10-amino-14-ethyl-7,12,13-trihydroxy-6-(3-hydroxy-4,6-dimethyloxan-2-yl)oxy-3,5,7,9,11,13-hexamethyl-2-oxo-oxacyclotetradec-4-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl]oxycarbonylamino]butyl]carbamate?

The canonical SMILES for [6-[[(3R,4S,5S,6R,7R,9R,10S,11S,12R,13S,14R)-10-amino-14-ethyl-7,12,13-trihydroxy-6-(3-hydroxy-4,6-dimethyloxan-2-yl)oxy-3,5,7,9,11,13-hexamethyl-2-oxo-oxacyclotetradec-4-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] N-[4-[[6-[[(3R,4S,5S,6R,7R,9R,10S,11S,12R,13S,14R)-10-amino-14-ethyl-7,12,13-trihydroxy-6-(3-hydroxy-4,6-dimethyloxan-2-yl)oxy-3,5,7,9,11,13-hexamethyl-2-oxo-oxacyclotetradec-4-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl]oxycarbonylamino]butyl]carbamate is CC[C@H]1OC(=O)[C@H](C)[C@@H](OC2CC(C)(OC)C(OC(=O)NCCCCNC(=O)OC3C(C)OC(O[C@H]4[C@H](C)[C@@H](OC5OC(C)CC(C)C5O)[C@](C)(O)C[C@@H](C)[C@H](N)[C@H](C)[C@@H](O)[C@](C)(O)[C@@H](CC)OC(=O)[C@@H]4C)CC3(C)OC)C(C)O2)[C@H](C)[C@@H](OC2OC(C)CC(C)C2O)[C@](C)(O)C[C@@H](C)[C@H](N)[C@H](C)[C@@H](O)[C@]1(C)O.

What is the InChIKey of [6-[[(3R,4S,5S,6R,7R,9R,10S,11S,12R,13S,14R)-10-amino-14-ethyl-7,12,13-trihydroxy-6-(3-hydroxy-4,6-dimethyloxan-2-yl)oxy-3,5,7,9,11,13-hexamethyl-2-oxo-oxacyclotetradec-4-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] N-[4-[[6-[[(3R,4S,5S,6R,7R,9R,10S,11S,12R,13S,14R)-10-amino-14-ethyl-7,12,13-trihydroxy-6-(3-hydroxy-4,6-dimethyloxan-2-yl)oxy-3,5,7,9,11,13-hexamethyl-2-oxo-oxacyclotetradec-4-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl]oxycarbonylamino]butyl]carbamate?

The InChIKey is DVHDIBPDDPKPIA-IXPDEZBGSA-N. The full InChI is InChI=1S/C78H142N4O26/c1-25-51-77(21,93)61(85)43(9)55(79)39(5)33-73(17,91)63(105-69-57(83)37(3)31-41(7)97-69)45(11)59(47(13)67(87)101-51)103-53-35-75(19,95-23)65(49(15)99-53)107-71(89)81-29-27-28-30-82-72(90)108-66-50(16)100-54(36-76(66,20)96-24)104-60-46(12)64(106-70-58(84)38(4)32-42(8)98-70)74(18,92)34-40(6)56(80)44(10)62(86)78(22,94)52(26-2)102-68(88)48(60)14/h37-66,69-70,83-86,91-94H,25-36,79-80H2,1-24H3,(H,81,89)(H,82,90)/t37?,38?,39-,40-,41?,42?,43+,44+,45+,46+,47-,48-,49?,50?,51-,52-,53?,54?,55+,56+,57?,58?,59+,60+,61-,62-,63-,64-,65?,66?,69?,70?,73-,74-,75?,76?,77-,78-/m1/s1.

What are the key properties of [6-[[(3R,4S,5S,6R,7R,9R,10S,11S,12R,13S,14R)-10-amino-14-ethyl-7,12,13-trihydroxy-6-(3-hydroxy-4,6-dimethyloxan-2-yl)oxy-3,5,7,9,11,13-hexamethyl-2-oxo-oxacyclotetradec-4-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] N-[4-[[6-[[(3R,4S,5S,6R,7R,9R,10S,11S,12R,13S,14R)-10-amino-14-ethyl-7,12,13-trihydroxy-6-(3-hydroxy-4,6-dimethyloxan-2-yl)oxy-3,5,7,9,11,13-hexamethyl-2-oxo-oxacyclotetradec-4-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl]oxycarbonylamino]butyl]carbamate?

[6-[[(3R,4S,5S,6R,7R,9R,10S,11S,12R,13S,14R)-10-amino-14-ethyl-7,12,13-trihydroxy-6-(3-hydroxy-4,6-dimethyloxan-2-yl)oxy-3,5,7,9,11,13-hexamethyl-2-oxo-oxacyclotetradec-4-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] N-[4-[[6-[[(3R,4S,5S,6R,7R,9R,10S,11S,12R,13S,14R)-10-amino-14-ethyl-7,12,13-trihydroxy-6-(3-hydroxy-4,6-dimethyloxan-2-yl)oxy-3,5,7,9,11,13-hexamethyl-2-oxo-oxacyclotetradec-4-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl]oxycarbonylamino]butyl]carbamate has a molecular weight of 1552.00 g/mol, XLogP of 5.76, 19 rotatable bonds, 12 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for [6-[[(3R,4S,5S,6R,7R,9R,10S,11S,12R,13S,14R)-10-amino-14-ethyl-7,12,13-trihydroxy-6-(3-hydroxy-4,6-dimethyloxan-2-yl)oxy-3,5,7,9,11,13-hexamethyl-2-oxo-oxacyclotetradec-4-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] N-[4-[[6-[[(3R,4S,5S,6R,7R,9R,10S,11S,12R,13S,14R)-10-amino-14-ethyl-7,12,13-trihydroxy-6-(3-hydroxy-4,6-dimethyloxan-2-yl)oxy-3,5,7,9,11,13-hexamethyl-2-oxo-oxacyclotetradec-4-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl]oxycarbonylamino]butyl]carbamate is sourced from PubChem (CID 58803948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).