(2S)-N-[(2S)-1-[4-[2-[(1S,2S,4R,6R,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-oxoethoxy]anilino]-1-oxopropan-2-yl]-3-methyl-2-[3-[2-[2-[2-[2-[[4-[(11Z)-12-methyl-6H-benzo[c][1]benzazocin-5-yl]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]butanamide

C70H89F2N5O15 — CID 134507266

About (2S)-N-[(2S)-1-[4-[2-[(1S,2S,4R,6R,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-oxoethoxy]anilino]-1-oxopropan-2-yl]-3-methyl-2-[3-[2-[2-[2-[2-[[4-[(11Z)-12-methyl-6H-benzo[c][1]benzazocin-5-yl]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]butanamide

(2S)-N-[(2S)-1-[4-[2-[(1S,2S,4R,6R,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-oxoethoxy]anilino]-1-oxopropan-2-yl]-3-methyl-2-[3-[2-[2-[2-[2-[[4-[(11Z)-12-methyl-6H-benzo[c][1]benzazocin-5-yl]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]butanamide (PubChem CID 134507266) has the molecular formula C70H89F2N5O15 and a molecular weight of 1278.50 g/mol. Its IUPAC name is (2S)-N-[(2S)-1-[4-[2-[(1S,2S,4R,6R,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-oxoethoxy]anilino]-1-oxopropan-2-yl]-3-methyl-2-[3-[2-[2-[2-[2-[[4-[(11Z)-12-methyl-6H-benzo[c][1]benzazocin-5-yl]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]butanamide.

Molecular Properties

• Compound Name: (2S)-N-[(2S)-1-[4-[2-[(1S,2S,4R,6R,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-oxoethoxy]anilino]-1-oxopropan-2-yl]-3-methyl-2-[3-[2-[2-[2-[2-[[4-[(11Z)-12-methyl-6H-benzo[c][1]benzazocin-5-yl]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]butanamide
• PubChem CID: 134507266
• Molecular Formula: C70H89F2N5O15
• Molecular Weight: 1278.50 g/mol
• Exact Mass: 1277.63
• IUPAC Name: (2S)-N-[(2S)-1-[4-[2-[(1S,2S,4R,6R,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-oxoethoxy]anilino]-1-oxopropan-2-yl]-3-methyl-2-[3-[2-[2-[2-[2-[[4-[(11Z)-12-methyl-6H-benzo[c][1]benzazocin-5-yl]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]butanamide
• SMILES: CCC[C@@H]1O[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)COc2ccc(NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)CCOCCOCCOCCOCCNC(=O)CCC(=O)N3Cc4ccccc4/C=C(/C)c4ccccc43)C(C)C)cc2)O1
• InChI: InChI=1S/C70H89F2N5O15/c1-8-13-63-91-59-39-52-53-38-55(71)54-37-49(78)24-26-67(54,6)69(53,72)57(79)40-68(52,7)70(59,92-63)58(80)42-90-50-20-18-48(19-21-50)75-65(84)45(5)74-66(85)64(43(2)3)76-61(82)25-28-86-30-32-88-34-35-89-33-31-87-29-27-73-60(81)22-23-62(83)77-41-47-15-10-9-14-46(47)36-44(4)51-16-11-12-17-56(51)77/h9-12,14-21,24,26,36-37,43,45,52-53,55,57,59,63-64,79H,8,13,22-23,25,27-35,38-42H2,1-7H3,(H,73,81)(H,74,85)(H,75,84)(H,76,82)/b44-36-/t45-,52-,53-,55-,57-,59+,63+,64-,67-,68-,69-,70+/m0/s1
• InChIKey: RNDYWYXDNZXLHG-FWQMDFLISA-N
• XLogP: 7.89
• TPSA: 255.69 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 15
• Rotatable Bonds: 30
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1278.50
LogP ≤ 5	7.89
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-1-[4-[2-[(1S,2S,4R,6R,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-oxoethoxy]anilino]-1-oxopropan-2-yl]-3-methyl-2-[3-[2-[2-[2-[2-[[4-[(11Z)-12-methyl-6H-benzo[c][1]benzazocin-5-yl]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]butanamide?

The IUPAC name of (2S)-N-[(2S)-1-[4-[2-[(1S,2S,4R,6R,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-oxoethoxy]anilino]-1-oxopropan-2-yl]-3-methyl-2-[3-[2-[2-[2-[2-[[4-[(11Z)-12-methyl-6H-benzo[c][1]benzazocin-5-yl]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]butanamide (CID 134507266) is (2S)-N-[(2S)-1-[4-[2-[(1S,2S,4R,6R,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-oxoethoxy]anilino]-1-oxopropan-2-yl]-3-methyl-2-[3-[2-[2-[2-[2-[[4-[(11Z)-12-methyl-6H-benzo[c][1]benzazocin-5-yl]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]butanamide.

What is the SMILES notation for (2S)-N-[(2S)-1-[4-[2-[(1S,2S,4R,6R,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-oxoethoxy]anilino]-1-oxopropan-2-yl]-3-methyl-2-[3-[2-[2-[2-[2-[[4-[(11Z)-12-methyl-6H-benzo[c][1]benzazocin-5-yl]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]butanamide?

The canonical SMILES for (2S)-N-[(2S)-1-[4-[2-[(1S,2S,4R,6R,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-oxoethoxy]anilino]-1-oxopropan-2-yl]-3-methyl-2-[3-[2-[2-[2-[2-[[4-[(11Z)-12-methyl-6H-benzo[c][1]benzazocin-5-yl]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]butanamide is CCC[C@@H]1O[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)COc2ccc(NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)CCOCCOCCOCCOCCNC(=O)CCC(=O)N3Cc4ccccc4/C=C(/C)c4ccccc43)C(C)C)cc2)O1.

What is the InChIKey of (2S)-N-[(2S)-1-[4-[2-[(1S,2S,4R,6R,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-oxoethoxy]anilino]-1-oxopropan-2-yl]-3-methyl-2-[3-[2-[2-[2-[2-[[4-[(11Z)-12-methyl-6H-benzo[c][1]benzazocin-5-yl]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]butanamide?

The InChIKey is RNDYWYXDNZXLHG-FWQMDFLISA-N. The full InChI is InChI=1S/C70H89F2N5O15/c1-8-13-63-91-59-39-52-53-38-55(71)54-37-49(78)24-26-67(54,6)69(53,72)57(79)40-68(52,7)70(59,92-63)58(80)42-90-50-20-18-48(19-21-50)75-65(84)45(5)74-66(85)64(43(2)3)76-61(82)25-28-86-30-32-88-34-35-89-33-31-87-29-27-73-60(81)22-23-62(83)77-41-47-15-10-9-14-46(47)36-44(4)51-16-11-12-17-56(51)77/h9-12,14-21,24,26,36-37,43,45,52-53,55,57,59,63-64,79H,8,13,22-23,25,27-35,38-42H2,1-7H3,(H,73,81)(H,74,85)(H,75,84)(H,76,82)/b44-36-/t45-,52-,53-,55-,57-,59+,63+,64-,67-,68-,69-,70+/m0/s1.

What are the key properties of (2S)-N-[(2S)-1-[4-[2-[(1S,2S,4R,6R,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-oxoethoxy]anilino]-1-oxopropan-2-yl]-3-methyl-2-[3-[2-[2-[2-[2-[[4-[(11Z)-12-methyl-6H-benzo[c][1]benzazocin-5-yl]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]butanamide?

(2S)-N-[(2S)-1-[4-[2-[(1S,2S,4R,6R,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-oxoethoxy]anilino]-1-oxopropan-2-yl]-3-methyl-2-[3-[2-[2-[2-[2-[[4-[(11Z)-12-methyl-6H-benzo[c][1]benzazocin-5-yl]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]butanamide has a molecular weight of 1278.50 g/mol, XLogP of 7.89, 30 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(2S)-1-[4-[2-[(1S,2S,4R,6R,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-oxoethoxy]anilino]-1-oxopropan-2-yl]-3-methyl-2-[3-[2-[2-[2-[2-[[4-[(11Z)-12-methyl-6H-benzo[c][1]benzazocin-5-yl]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]butanamide is sourced from PubChem (CID 134507266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).