[(1S,2S,4S,5R,7R,8R,9R)-1,9-dimethyl-16-oxo-7-propan-2-yl-3,10,15-trioxahexacyclo[10.7.0.02,4.02,9.05,7.013,17]nonadec-13(17)-en-8-yl] 4-[[1,7-bis[3-[5-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-4-[3-[3-[5-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-4-oxobutanoate

C83H134N10O31 — CID 170239100

About [(1S,2S,4S,5R,7R,8R,9R)-1,9-dimethyl-16-oxo-7-propan-2-yl-3,10,15-trioxahexacyclo[10.7.0.02,4.02,9.05,7.013,17]nonadec-13(17)-en-8-yl] 4-[[1,7-bis[3-[5-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-4-[3-[3-[5-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-4-oxobutanoate

[(1S,2S,4S,5R,7R,8R,9R)-1,9-dimethyl-16-oxo-7-propan-2-yl-3,10,15-trioxahexacyclo[10.7.0.02,4.02,9.05,7.013,17]nonadec-13(17)-en-8-yl] 4-[[1,7-bis[3-[5-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-4-[3-[3-[5-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-4-oxobutanoate (PubChem CID 170239100) has the molecular formula C83H134N10O31 and a molecular weight of 1768.02 g/mol. Its IUPAC name is [(1S,2S,4S,5R,7R,8R,9R)-1,9-dimethyl-16-oxo-7-propan-2-yl-3,10,15-trioxahexacyclo[10.7.0.02,4.02,9.05,7.013,17]nonadec-13(17)-en-8-yl] 4-[[1,7-bis[3-[5-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-4-[3-[3-[5-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-4-oxobutanoate.

Molecular Properties

• Compound Name: [(1S,2S,4S,5R,7R,8R,9R)-1,9-dimethyl-16-oxo-7-propan-2-yl-3,10,15-trioxahexacyclo[10.7.0.02,4.02,9.05,7.013,17]nonadec-13(17)-en-8-yl] 4-[[1,7-bis[3-[5-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-4-[3-[3-[5-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-4-oxobutanoate
• PubChem CID: 170239100
• Molecular Formula: C83H134N10O31
• Molecular Weight: 1768.02 g/mol
• Exact Mass: 1766.92
• IUPAC Name: [(1S,2S,4S,5R,7R,8R,9R)-1,9-dimethyl-16-oxo-7-propan-2-yl-3,10,15-trioxahexacyclo[10.7.0.02,4.02,9.05,7.013,17]nonadec-13(17)-en-8-yl] 4-[[1,7-bis[3-[5-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-4-[3-[3-[5-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-4-oxobutanoate
• SMILES: CC(=O)NC1[C@H](OCCCCC(=O)NCCCNC(=O)CCC(CCC(=O)NCCCNC(=O)CCCCO[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)(CCC(=O)NCCCNC(=O)CCCCO[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)NC(=O)CCC(=O)O[C@@H]2[C@@]3(C(C)C)C[C@H]3[C@@H]3O[C@@]34[C@@]3(C)CCC5=C(COC5=O)C3CO[C@]24C)O[C@H](CO)[C@H](O)[C@@H]1O
• InChI: InChI=1S/C83H134N10O31/c1-45(2)82-39-51(82)73-83(124-73)79(6)26-22-49-50(43-118-74(49)114)52(79)44-119-80(83,7)78(82)123-63(107)21-20-62(106)93-81(27-23-59(103)87-33-14-30-84-56(100)17-8-11-36-115-75-64(90-46(3)97)70(111)67(108)53(40-94)120-75,28-24-60(104)88-34-15-31-85-57(101)18-9-12-37-116-76-65(91-47(4)98)71(112)68(109)54(41-95)121-76)29-25-61(105)89-35-16-32-86-58(102)19-10-13-38-117-77-66(92-48(5)99)72(113)69(110)55(42-96)122-77/h45,51-55,64-73,75-78,94-96,108-113H,8-44H2,1-7H3,(H,84,100)(H,85,101)(H,86,102)(H,87,103)(H,88,104)(H,89,105)(H,90,97)(H,91,98)(H,92,99)(H,93,106)/t51-,52?,53+,54+,55+,64+,65+,66?,67-,68-,69-,70+,71+,72+,73-,75+,76+,77+,78-,79-,80+,82+,83+/m0/s1
• InChIKey: GLTUQZBHONICSV-ADYRNXKSSA-N
• XLogP: -3.99
• TPSA: 602.81 Ų
• H-Bond Donors: 19
• H-Bond Acceptors: 31
• Rotatable Bonds: 51
• Heavy Atoms: 124
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1768.02
LogP ≤ 5	-3.99
H-Bond Donors ≤ 5	19
H-Bond Acceptors ≤ 10	31

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,4S,5R,7R,8R,9R)-1,9-dimethyl-16-oxo-7-propan-2-yl-3,10,15-trioxahexacyclo[10.7.0.02,4.02,9.05,7.013,17]nonadec-13(17)-en-8-yl] 4-[[1,7-bis[3-[5-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-4-[3-[3-[5-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-4-oxobutanoate?

The IUPAC name of [(1S,2S,4S,5R,7R,8R,9R)-1,9-dimethyl-16-oxo-7-propan-2-yl-3,10,15-trioxahexacyclo[10.7.0.02,4.02,9.05,7.013,17]nonadec-13(17)-en-8-yl] 4-[[1,7-bis[3-[5-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-4-[3-[3-[5-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-4-oxobutanoate (CID 170239100) is [(1S,2S,4S,5R,7R,8R,9R)-1,9-dimethyl-16-oxo-7-propan-2-yl-3,10,15-trioxahexacyclo[10.7.0.02,4.02,9.05,7.013,17]nonadec-13(17)-en-8-yl] 4-[[1,7-bis[3-[5-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-4-[3-[3-[5-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-4-oxobutanoate.

What is the SMILES notation for [(1S,2S,4S,5R,7R,8R,9R)-1,9-dimethyl-16-oxo-7-propan-2-yl-3,10,15-trioxahexacyclo[10.7.0.02,4.02,9.05,7.013,17]nonadec-13(17)-en-8-yl] 4-[[1,7-bis[3-[5-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-4-[3-[3-[5-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-4-oxobutanoate?

The canonical SMILES for [(1S,2S,4S,5R,7R,8R,9R)-1,9-dimethyl-16-oxo-7-propan-2-yl-3,10,15-trioxahexacyclo[10.7.0.02,4.02,9.05,7.013,17]nonadec-13(17)-en-8-yl] 4-[[1,7-bis[3-[5-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-4-[3-[3-[5-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-4-oxobutanoate is CC(=O)NC1[C@H](OCCCCC(=O)NCCCNC(=O)CCC(CCC(=O)NCCCNC(=O)CCCCO[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)(CCC(=O)NCCCNC(=O)CCCCO[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)NC(=O)CCC(=O)O[C@@H]2[C@@]3(C(C)C)C[C@H]3[C@@H]3O[C@@]34[C@@]3(C)CCC5=C(COC5=O)C3CO[C@]24C)O[C@H](CO)[C@H](O)[C@@H]1O.

What is the InChIKey of [(1S,2S,4S,5R,7R,8R,9R)-1,9-dimethyl-16-oxo-7-propan-2-yl-3,10,15-trioxahexacyclo[10.7.0.02,4.02,9.05,7.013,17]nonadec-13(17)-en-8-yl] 4-[[1,7-bis[3-[5-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-4-[3-[3-[5-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-4-oxobutanoate?

The InChIKey is GLTUQZBHONICSV-ADYRNXKSSA-N. The full InChI is InChI=1S/C83H134N10O31/c1-45(2)82-39-51(82)73-83(124-73)79(6)26-22-49-50(43-118-74(49)114)52(79)44-119-80(83,7)78(82)123-63(107)21-20-62(106)93-81(27-23-59(103)87-33-14-30-84-56(100)17-8-11-36-115-75-64(90-46(3)97)70(111)67(108)53(40-94)120-75,28-24-60(104)88-34-15-31-85-57(101)18-9-12-37-116-76-65(91-47(4)98)71(112)68(109)54(41-95)121-76)29-25-61(105)89-35-16-32-86-58(102)19-10-13-38-117-77-66(92-48(5)99)72(113)69(110)55(42-96)122-77/h45,51-55,64-73,75-78,94-96,108-113H,8-44H2,1-7H3,(H,84,100)(H,85,101)(H,86,102)(H,87,103)(H,88,104)(H,89,105)(H,90,97)(H,91,98)(H,92,99)(H,93,106)/t51-,52?,53+,54+,55+,64+,65+,66?,67-,68-,69-,70+,71+,72+,73-,75+,76+,77+,78-,79-,80+,82+,83+/m0/s1.

What are the key properties of [(1S,2S,4S,5R,7R,8R,9R)-1,9-dimethyl-16-oxo-7-propan-2-yl-3,10,15-trioxahexacyclo[10.7.0.02,4.02,9.05,7.013,17]nonadec-13(17)-en-8-yl] 4-[[1,7-bis[3-[5-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-4-[3-[3-[5-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-4-oxobutanoate?

[(1S,2S,4S,5R,7R,8R,9R)-1,9-dimethyl-16-oxo-7-propan-2-yl-3,10,15-trioxahexacyclo[10.7.0.02,4.02,9.05,7.013,17]nonadec-13(17)-en-8-yl] 4-[[1,7-bis[3-[5-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-4-[3-[3-[5-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-4-oxobutanoate has a molecular weight of 1768.02 g/mol, XLogP of -3.99, 51 rotatable bonds, 19 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,2S,4S,5R,7R,8R,9R)-1,9-dimethyl-16-oxo-7-propan-2-yl-3,10,15-trioxahexacyclo[10.7.0.02,4.02,9.05,7.013,17]nonadec-13(17)-en-8-yl] 4-[[1,7-bis[3-[5-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-4-[3-[3-[5-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-4-oxobutanoate is sourced from PubChem (CID 170239100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).