[2-[(1S,2S,4R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] (2R,5S)-5-[[4-[[(2R,5S)-5-[3-[2-[2-[2-[2-[3-[(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonylamino]-6-hydroxy-2-(2-methylpropyl)-4-oxohexanoate

C78H112F2N6O20 — CID 161424851

About [2-[(1S,2S,4R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] (2R,5S)-5-[[4-[[(2R,5S)-5-[3-[2-[2-[2-[2-[3-[(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonylamino]-6-hydroxy-2-(2-methylpropyl)-4-oxohexanoate

[2-[(1S,2S,4R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] (2R,5S)-5-[[4-[[(2R,5S)-5-[3-[2-[2-[2-[2-[3-[(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonylamino]-6-hydroxy-2-(2-methylpropyl)-4-oxohexanoate (PubChem CID 161424851) has the molecular formula C78H112F2N6O20 and a molecular weight of 1491.77 g/mol. Its IUPAC name is [2-[(1S,2S,4R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] (2R,5S)-5-[[4-[[(2R,5S)-5-[3-[2-[2-[2-[2-[3-[(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonylamino]-6-hydroxy-2-(2-methylpropyl)-4-oxohexanoate.

Molecular Properties

• Compound Name: [2-[(1S,2S,4R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] (2R,5S)-5-[[4-[[(2R,5S)-5-[3-[2-[2-[2-[2-[3-[(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonylamino]-6-hydroxy-2-(2-methylpropyl)-4-oxohexanoate
• PubChem CID: 161424851
• Molecular Formula: C78H112F2N6O20
• Molecular Weight: 1491.77 g/mol
• Exact Mass: 1490.79
• IUPAC Name: [2-[(1S,2S,4R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] (2R,5S)-5-[[4-[[(2R,5S)-5-[3-[2-[2-[2-[2-[3-[(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonylamino]-6-hydroxy-2-(2-methylpropyl)-4-oxohexanoate
• SMILES: CCCC1O[C@@H]2C[C@H]3[C@@H]4C[C@H](F)C5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@]2(C(=O)COC(=O)[C@@H](CC(=O)[C@H](CO)NC(=O)OCc2ccc(NC(=O)[C@H](CCCNC(N)=O)CC(=O)[C@@H](NC(=O)CCOCCOCCOCCOCCNC(=O)CCC3[C@H]4CCC#CCC[C@@H]34)C(C)C)cc2)CC(C)C)O1
• InChI: InChI=1S/C78H112F2N6O20/c1-8-14-69-105-66-42-57-58-41-60(79)59-40-53(88)24-26-75(59,6)77(58,80)64(91)43-76(57,7)78(66,106-69)65(92)46-103-72(96)51(37-47(2)3)39-62(89)61(44-87)85-74(98)104-45-49-18-20-52(21-19-49)84-71(95)50(15-13-27-83-73(81)97)38-63(90)70(48(4)5)86-68(94)25-29-99-31-33-101-35-36-102-34-32-100-30-28-82-67(93)23-22-56-54-16-11-9-10-12-17-55(54)56/h18-21,24,26,40,47-48,50-51,54-58,60-61,64,66,69-70,87,91H,8,11-17,22-23,25,27-39,41-46H2,1-7H3,(H,82,93)(H,84,95)(H,85,98)(H,86,94)(H3,81,83,97)/t50-,51-,54-,55+,56?,57+,58+,60+,61+,64+,66-,69?,70+,75+,76+,77+,78-/m1/s1
• InChIKey: VXFLJRIWXQIVQN-MQFMGCJLSA-N
• XLogP: 7.11
• TPSA: 371.17 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 20
• Rotatable Bonds: 44
• Heavy Atoms: 106
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1491.77
LogP ≤ 5	7.11
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[(1S,2S,4R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] (2R,5S)-5-[[4-[[(2R,5S)-5-[3-[2-[2-[2-[2-[3-[(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonylamino]-6-hydroxy-2-(2-methylpropyl)-4-oxohexanoate?

The IUPAC name of [2-[(1S,2S,4R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] (2R,5S)-5-[[4-[[(2R,5S)-5-[3-[2-[2-[2-[2-[3-[(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonylamino]-6-hydroxy-2-(2-methylpropyl)-4-oxohexanoate (CID 161424851) is [2-[(1S,2S,4R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] (2R,5S)-5-[[4-[[(2R,5S)-5-[3-[2-[2-[2-[2-[3-[(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonylamino]-6-hydroxy-2-(2-methylpropyl)-4-oxohexanoate.

What is the SMILES notation for [2-[(1S,2S,4R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] (2R,5S)-5-[[4-[[(2R,5S)-5-[3-[2-[2-[2-[2-[3-[(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonylamino]-6-hydroxy-2-(2-methylpropyl)-4-oxohexanoate?

The canonical SMILES for [2-[(1S,2S,4R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] (2R,5S)-5-[[4-[[(2R,5S)-5-[3-[2-[2-[2-[2-[3-[(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonylamino]-6-hydroxy-2-(2-methylpropyl)-4-oxohexanoate is CCCC1O[C@@H]2C[C@H]3[C@@H]4C[C@H](F)C5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@]2(C(=O)COC(=O)[C@@H](CC(=O)[C@H](CO)NC(=O)OCc2ccc(NC(=O)[C@H](CCCNC(N)=O)CC(=O)[C@@H](NC(=O)CCOCCOCCOCCOCCNC(=O)CCC3[C@H]4CCC#CCC[C@@H]34)C(C)C)cc2)CC(C)C)O1.

What is the InChIKey of [2-[(1S,2S,4R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] (2R,5S)-5-[[4-[[(2R,5S)-5-[3-[2-[2-[2-[2-[3-[(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonylamino]-6-hydroxy-2-(2-methylpropyl)-4-oxohexanoate?

The InChIKey is VXFLJRIWXQIVQN-MQFMGCJLSA-N. The full InChI is InChI=1S/C78H112F2N6O20/c1-8-14-69-105-66-42-57-58-41-60(79)59-40-53(88)24-26-75(59,6)77(58,80)64(91)43-76(57,7)78(66,106-69)65(92)46-103-72(96)51(37-47(2)3)39-62(89)61(44-87)85-74(98)104-45-49-18-20-52(21-19-49)84-71(95)50(15-13-27-83-73(81)97)38-63(90)70(48(4)5)86-68(94)25-29-99-31-33-101-35-36-102-34-32-100-30-28-82-67(93)23-22-56-54-16-11-9-10-12-17-55(54)56/h18-21,24,26,40,47-48,50-51,54-58,60-61,64,66,69-70,87,91H,8,11-17,22-23,25,27-39,41-46H2,1-7H3,(H,82,93)(H,84,95)(H,85,98)(H,86,94)(H3,81,83,97)/t50-,51-,54-,55+,56?,57+,58+,60+,61+,64+,66-,69?,70+,75+,76+,77+,78-/m1/s1.

What are the key properties of [2-[(1S,2S,4R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] (2R,5S)-5-[[4-[[(2R,5S)-5-[3-[2-[2-[2-[2-[3-[(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonylamino]-6-hydroxy-2-(2-methylpropyl)-4-oxohexanoate?

[2-[(1S,2S,4R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] (2R,5S)-5-[[4-[[(2R,5S)-5-[3-[2-[2-[2-[2-[3-[(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonylamino]-6-hydroxy-2-(2-methylpropyl)-4-oxohexanoate has a molecular weight of 1491.77 g/mol, XLogP of 7.11, 44 rotatable bonds, 8 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(1S,2S,4R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] (2R,5S)-5-[[4-[[(2R,5S)-5-[3-[2-[2-[2-[2-[3-[(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonylamino]-6-hydroxy-2-(2-methylpropyl)-4-oxohexanoate is sourced from PubChem (CID 161424851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).