[(2S,3S,4S,5R,6S)-2-acetyl-5-acetyloxy-6-[4-[[(5S)-5-ethyl-5-hydroxy-6,10-dioxo-7,20-dioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15(23),16,21-heptaen-14-yl]methylcarbamoyloxymethyl]-2-[3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoylamino]phenoxy]-3-methyloxan-4-yl] acetate

C61H59N5O17 — CID 170411375

About [(2S,3S,4S,5R,6S)-2-acetyl-5-acetyloxy-6-[4-[[(5S)-5-ethyl-5-hydroxy-6,10-dioxo-7,20-dioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15(23),16,21-heptaen-14-yl]methylcarbamoyloxymethyl]-2-[3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoylamino]phenoxy]-3-methyloxan-4-yl] acetate

[(2S,3S,4S,5R,6S)-2-acetyl-5-acetyloxy-6-[4-[[(5S)-5-ethyl-5-hydroxy-6,10-dioxo-7,20-dioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15(23),16,21-heptaen-14-yl]methylcarbamoyloxymethyl]-2-[3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoylamino]phenoxy]-3-methyloxan-4-yl] acetate (PubChem CID 170411375) has the molecular formula C61H59N5O17 and a molecular weight of 1134.16 g/mol. Its IUPAC name is [(2S,3S,4S,5R,6S)-2-acetyl-5-acetyloxy-6-[4-[[(5S)-5-ethyl-5-hydroxy-6,10-dioxo-7,20-dioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15(23),16,21-heptaen-14-yl]methylcarbamoyloxymethyl]-2-[3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoylamino]phenoxy]-3-methyloxan-4-yl] acetate.

Molecular Properties

• Compound Name: [(2S,3S,4S,5R,6S)-2-acetyl-5-acetyloxy-6-[4-[[(5S)-5-ethyl-5-hydroxy-6,10-dioxo-7,20-dioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15(23),16,21-heptaen-14-yl]methylcarbamoyloxymethyl]-2-[3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoylamino]phenoxy]-3-methyloxan-4-yl] acetate
• PubChem CID: 170411375
• Molecular Formula: C61H59N5O17
• Molecular Weight: 1134.16 g/mol
• Exact Mass: 1133.39
• IUPAC Name: [(2S,3S,4S,5R,6S)-2-acetyl-5-acetyloxy-6-[4-[[(5S)-5-ethyl-5-hydroxy-6,10-dioxo-7,20-dioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15(23),16,21-heptaen-14-yl]methylcarbamoyloxymethyl]-2-[3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoylamino]phenoxy]-3-methyloxan-4-yl] acetate
• SMILES: CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc3c(cc1c2CNC(=O)OCc1ccc(O[C@@H]2O[C@H](C(C)=O)[C@@H](C)[C@H](OC(C)=O)[C@H]2OC(C)=O)c(NC(=O)CCNC(=O)OCC2c4ccccc4-c4ccccc42)c1)CCO3
• InChI: InChI=1S/C61H59N5O17/c1-6-61(75)45-23-48-52-42(26-66(48)56(71)44(45)29-77-58(61)72)41(40-22-35-18-20-76-50(35)24-46(40)65-52)25-63-60(74)78-27-34-15-16-49(82-57-55(81-33(5)69)54(80-32(4)68)30(2)53(83-57)31(3)67)47(21-34)64-51(70)17-19-62-59(73)79-28-43-38-13-9-7-11-36(38)37-12-8-10-14-39(37)43/h7-16,21-24,30,43,53-55,57,75H,6,17-20,25-29H2,1-5H3,(H,62,73)(H,63,74)(H,64,70)/t30-,53+,54+,55-,57-,61+/m1/s1
• InChIKey: LWKAEQPEOZROED-YNCWPCAHSA-N
• XLogP: 6.50
• TPSA: 284.54 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 19
• Rotatable Bonds: 16
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1134.16
LogP ≤ 5	6.50
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4S,5R,6S)-2-acetyl-5-acetyloxy-6-[4-[[(5S)-5-ethyl-5-hydroxy-6,10-dioxo-7,20-dioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15(23),16,21-heptaen-14-yl]methylcarbamoyloxymethyl]-2-[3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoylamino]phenoxy]-3-methyloxan-4-yl] acetate?

The IUPAC name of [(2S,3S,4S,5R,6S)-2-acetyl-5-acetyloxy-6-[4-[[(5S)-5-ethyl-5-hydroxy-6,10-dioxo-7,20-dioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15(23),16,21-heptaen-14-yl]methylcarbamoyloxymethyl]-2-[3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoylamino]phenoxy]-3-methyloxan-4-yl] acetate (CID 170411375) is [(2S,3S,4S,5R,6S)-2-acetyl-5-acetyloxy-6-[4-[[(5S)-5-ethyl-5-hydroxy-6,10-dioxo-7,20-dioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15(23),16,21-heptaen-14-yl]methylcarbamoyloxymethyl]-2-[3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoylamino]phenoxy]-3-methyloxan-4-yl] acetate.

What is the SMILES notation for [(2S,3S,4S,5R,6S)-2-acetyl-5-acetyloxy-6-[4-[[(5S)-5-ethyl-5-hydroxy-6,10-dioxo-7,20-dioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15(23),16,21-heptaen-14-yl]methylcarbamoyloxymethyl]-2-[3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoylamino]phenoxy]-3-methyloxan-4-yl] acetate?

The canonical SMILES for [(2S,3S,4S,5R,6S)-2-acetyl-5-acetyloxy-6-[4-[[(5S)-5-ethyl-5-hydroxy-6,10-dioxo-7,20-dioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15(23),16,21-heptaen-14-yl]methylcarbamoyloxymethyl]-2-[3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoylamino]phenoxy]-3-methyloxan-4-yl] acetate is CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc3c(cc1c2CNC(=O)OCc1ccc(O[C@@H]2O[C@H](C(C)=O)[C@@H](C)[C@H](OC(C)=O)[C@H]2OC(C)=O)c(NC(=O)CCNC(=O)OCC2c4ccccc4-c4ccccc42)c1)CCO3.

What is the InChIKey of [(2S,3S,4S,5R,6S)-2-acetyl-5-acetyloxy-6-[4-[[(5S)-5-ethyl-5-hydroxy-6,10-dioxo-7,20-dioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15(23),16,21-heptaen-14-yl]methylcarbamoyloxymethyl]-2-[3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoylamino]phenoxy]-3-methyloxan-4-yl] acetate?

The InChIKey is LWKAEQPEOZROED-YNCWPCAHSA-N. The full InChI is InChI=1S/C61H59N5O17/c1-6-61(75)45-23-48-52-42(26-66(48)56(71)44(45)29-77-58(61)72)41(40-22-35-18-20-76-50(35)24-46(40)65-52)25-63-60(74)78-27-34-15-16-49(82-57-55(81-33(5)69)54(80-32(4)68)30(2)53(83-57)31(3)67)47(21-34)64-51(70)17-19-62-59(73)79-28-43-38-13-9-7-11-36(38)37-12-8-10-14-39(37)43/h7-16,21-24,30,43,53-55,57,75H,6,17-20,25-29H2,1-5H3,(H,62,73)(H,63,74)(H,64,70)/t30-,53+,54+,55-,57-,61+/m1/s1.

What are the key properties of [(2S,3S,4S,5R,6S)-2-acetyl-5-acetyloxy-6-[4-[[(5S)-5-ethyl-5-hydroxy-6,10-dioxo-7,20-dioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15(23),16,21-heptaen-14-yl]methylcarbamoyloxymethyl]-2-[3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoylamino]phenoxy]-3-methyloxan-4-yl] acetate?

[(2S,3S,4S,5R,6S)-2-acetyl-5-acetyloxy-6-[4-[[(5S)-5-ethyl-5-hydroxy-6,10-dioxo-7,20-dioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15(23),16,21-heptaen-14-yl]methylcarbamoyloxymethyl]-2-[3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoylamino]phenoxy]-3-methyloxan-4-yl] acetate has a molecular weight of 1134.16 g/mol, XLogP of 6.50, 16 rotatable bonds, 4 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3S,4S,5R,6S)-2-acetyl-5-acetyloxy-6-[4-[[(5S)-5-ethyl-5-hydroxy-6,10-dioxo-7,20-dioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15(23),16,21-heptaen-14-yl]methylcarbamoyloxymethyl]-2-[3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoylamino]phenoxy]-3-methyloxan-4-yl] acetate is sourced from PubChem (CID 170411375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).