[(2S,4R,6R)-6-[[(1R,2R,5R,6S,7S,8R,9R,11R,14R,15R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-hydroxy-1,5,7,9,11,13,14-heptamethyl-4,17-dioxo-3,16,18-trioxa-13-azabicyclo[13.3.0]octadecan-6-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] N-[(Z)-[4-(1,3-benzoxazol-2-yl)phenyl]methylideneamino]carbamate

C54H79N5O15 — CID 25027222

About [(2S,4R,6R)-6-[[(1R,2R,5R,6S,7S,8R,9R,11R,14R,15R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-hydroxy-1,5,7,9,11,13,14-heptamethyl-4,17-dioxo-3,16,18-trioxa-13-azabicyclo[13.3.0]octadecan-6-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] N-[(Z)-[4-(1,3-benzoxazol-2-yl)phenyl]methylideneamino]carbamate

[(2S,4R,6R)-6-[[(1R,2R,5R,6S,7S,8R,9R,11R,14R,15R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-hydroxy-1,5,7,9,11,13,14-heptamethyl-4,17-dioxo-3,16,18-trioxa-13-azabicyclo[13.3.0]octadecan-6-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] N-[(Z)-[4-(1,3-benzoxazol-2-yl)phenyl]methylideneamino]carbamate (PubChem CID 25027222) has the molecular formula C54H79N5O15 and a molecular weight of 1038.25 g/mol. Its IUPAC name is [(2S,4R,6R)-6-[[(1R,2R,5R,6S,7S,8R,9R,11R,14R,15R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-hydroxy-1,5,7,9,11,13,14-heptamethyl-4,17-dioxo-3,16,18-trioxa-13-azabicyclo[13.3.0]octadecan-6-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] N-[(Z)-[4-(1,3-benzoxazol-2-yl)phenyl]methylideneamino]carbamate.

Molecular Properties

• Compound Name: [(2S,4R,6R)-6-[[(1R,2R,5R,6S,7S,8R,9R,11R,14R,15R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-hydroxy-1,5,7,9,11,13,14-heptamethyl-4,17-dioxo-3,16,18-trioxa-13-azabicyclo[13.3.0]octadecan-6-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] N-[(Z)-[4-(1,3-benzoxazol-2-yl)phenyl]methylideneamino]carbamate
• PubChem CID: 25027222
• Molecular Formula: C54H79N5O15
• Molecular Weight: 1038.25 g/mol
• Exact Mass: 1037.56
• IUPAC Name: [(2S,4R,6R)-6-[[(1R,2R,5R,6S,7S,8R,9R,11R,14R,15R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-hydroxy-1,5,7,9,11,13,14-heptamethyl-4,17-dioxo-3,16,18-trioxa-13-azabicyclo[13.3.0]octadecan-6-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] N-[(Z)-[4-(1,3-benzoxazol-2-yl)phenyl]methylideneamino]carbamate
• SMILES: CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)C(OC(=O)N/N=C\c3ccc(-c4nc5ccccc5o4)cc3)[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)(O)C[C@@H](C)CN(C)[C@H](C)[C@H]2OC(=O)O[C@@]21C
• InChI: InChI=1S/C54H79N5O15/c1-15-40-54(10)45(73-51(63)74-54)33(6)59(13)28-29(2)25-52(8,64)44(71-49-42(60)38(58(11)12)24-30(3)66-49)31(4)43(32(5)48(61)69-40)70-41-26-53(9,65-14)46(34(7)67-41)72-50(62)57-55-27-35-20-22-36(23-21-35)47-56-37-18-16-17-19-39(37)68-47/h16-23,27,29-34,38,40-46,49,60,64H,15,24-26,28H2,1-14H3,(H,57,62)/b55-27-/t29-,30-,31+,32-,33-,34+,38+,40-,41+,42-,43+,44-,45-,46?,49+,52-,53-,54-/m1/s1
• InChIKey: RPQLDZCKTKQSLI-CTTBORSASA-N
• XLogP: 6.66
• TPSA: 231.64 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 19
• Rotatable Bonds: 11
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1038.25
LogP ≤ 5	6.66
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2S,4R,6R)-6-[[(1R,2R,5R,6S,7S,8R,9R,11R,14R,15R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-hydroxy-1,5,7,9,11,13,14-heptamethyl-4,17-dioxo-3,16,18-trioxa-13-azabicyclo[13.3.0]octadecan-6-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] N-[(Z)-[4-(1,3-benzoxazol-2-yl)phenyl]methylideneamino]carbamate?

The IUPAC name of [(2S,4R,6R)-6-[[(1R,2R,5R,6S,7S,8R,9R,11R,14R,15R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-hydroxy-1,5,7,9,11,13,14-heptamethyl-4,17-dioxo-3,16,18-trioxa-13-azabicyclo[13.3.0]octadecan-6-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] N-[(Z)-[4-(1,3-benzoxazol-2-yl)phenyl]methylideneamino]carbamate (CID 25027222) is [(2S,4R,6R)-6-[[(1R,2R,5R,6S,7S,8R,9R,11R,14R,15R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-hydroxy-1,5,7,9,11,13,14-heptamethyl-4,17-dioxo-3,16,18-trioxa-13-azabicyclo[13.3.0]octadecan-6-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] N-[(Z)-[4-(1,3-benzoxazol-2-yl)phenyl]methylideneamino]carbamate.

What is the SMILES notation for [(2S,4R,6R)-6-[[(1R,2R,5R,6S,7S,8R,9R,11R,14R,15R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-hydroxy-1,5,7,9,11,13,14-heptamethyl-4,17-dioxo-3,16,18-trioxa-13-azabicyclo[13.3.0]octadecan-6-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] N-[(Z)-[4-(1,3-benzoxazol-2-yl)phenyl]methylideneamino]carbamate?

The canonical SMILES for [(2S,4R,6R)-6-[[(1R,2R,5R,6S,7S,8R,9R,11R,14R,15R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-hydroxy-1,5,7,9,11,13,14-heptamethyl-4,17-dioxo-3,16,18-trioxa-13-azabicyclo[13.3.0]octadecan-6-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] N-[(Z)-[4-(1,3-benzoxazol-2-yl)phenyl]methylideneamino]carbamate is CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)C(OC(=O)N/N=C\c3ccc(-c4nc5ccccc5o4)cc3)[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)(O)C[C@@H](C)CN(C)[C@H](C)[C@H]2OC(=O)O[C@@]21C.

What is the InChIKey of [(2S,4R,6R)-6-[[(1R,2R,5R,6S,7S,8R,9R,11R,14R,15R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-hydroxy-1,5,7,9,11,13,14-heptamethyl-4,17-dioxo-3,16,18-trioxa-13-azabicyclo[13.3.0]octadecan-6-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] N-[(Z)-[4-(1,3-benzoxazol-2-yl)phenyl]methylideneamino]carbamate?

The InChIKey is RPQLDZCKTKQSLI-CTTBORSASA-N. The full InChI is InChI=1S/C54H79N5O15/c1-15-40-54(10)45(73-51(63)74-54)33(6)59(13)28-29(2)25-52(8,64)44(71-49-42(60)38(58(11)12)24-30(3)66-49)31(4)43(32(5)48(61)69-40)70-41-26-53(9,65-14)46(34(7)67-41)72-50(62)57-55-27-35-20-22-36(23-21-35)47-56-37-18-16-17-19-39(37)68-47/h16-23,27,29-34,38,40-46,49,60,64H,15,24-26,28H2,1-14H3,(H,57,62)/b55-27-/t29-,30-,31+,32-,33-,34+,38+,40-,41+,42-,43+,44-,45-,46?,49+,52-,53-,54-/m1/s1.

What are the key properties of [(2S,4R,6R)-6-[[(1R,2R,5R,6S,7S,8R,9R,11R,14R,15R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-hydroxy-1,5,7,9,11,13,14-heptamethyl-4,17-dioxo-3,16,18-trioxa-13-azabicyclo[13.3.0]octadecan-6-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] N-[(Z)-[4-(1,3-benzoxazol-2-yl)phenyl]methylideneamino]carbamate?

[(2S,4R,6R)-6-[[(1R,2R,5R,6S,7S,8R,9R,11R,14R,15R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-hydroxy-1,5,7,9,11,13,14-heptamethyl-4,17-dioxo-3,16,18-trioxa-13-azabicyclo[13.3.0]octadecan-6-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] N-[(Z)-[4-(1,3-benzoxazol-2-yl)phenyl]methylideneamino]carbamate has a molecular weight of 1038.25 g/mol, XLogP of 6.66, 11 rotatable bonds, 3 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,4R,6R)-6-[[(1R,2R,5R,6S,7S,8R,9R,11R,14R,15R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-hydroxy-1,5,7,9,11,13,14-heptamethyl-4,17-dioxo-3,16,18-trioxa-13-azabicyclo[13.3.0]octadecan-6-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] N-[(Z)-[4-(1,3-benzoxazol-2-yl)phenyl]methylideneamino]carbamate is sourced from PubChem (CID 25027222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).