[2-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-6-[4-[(3-amino-1-bicyclo[1.1.1]pentanyl)methyl]phenyl]-11-hydroxy-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] N-[2-[[3-[3-[[(2S)-2-acetamido-6-(propan-2-ylamino)hexanoyl]amino]propanoylamino]-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methoxycarbonyl-methylamino]ethyl]-N-methylcarbamate

C66H91N7O17 — CID 177092353

About [2-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-6-[4-[(3-amino-1-bicyclo[1.1.1]pentanyl)methyl]phenyl]-11-hydroxy-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] N-[2-[[3-[3-[[(2S)-2-acetamido-6-(propan-2-ylamino)hexanoyl]amino]propanoylamino]-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methoxycarbonyl-methylamino]ethyl]-N-methylcarbamate

[2-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-6-[4-[(3-amino-1-bicyclo[1.1.1]pentanyl)methyl]phenyl]-11-hydroxy-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] N-[2-[[3-[3-[[(2S)-2-acetamido-6-(propan-2-ylamino)hexanoyl]amino]propanoylamino]-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methoxycarbonyl-methylamino]ethyl]-N-methylcarbamate (PubChem CID 177092353) has the molecular formula C66H91N7O17 and a molecular weight of 1254.49 g/mol. Its IUPAC name is [2-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-6-[4-[(3-amino-1-bicyclo[1.1.1]pentanyl)methyl]phenyl]-11-hydroxy-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] N-[2-[[3-[3-[[(2S)-2-acetamido-6-(propan-2-ylamino)hexanoyl]amino]propanoylamino]-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methoxycarbonyl-methylamino]ethyl]-N-methylcarbamate.

Molecular Properties

• Compound Name: [2-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-6-[4-[(3-amino-1-bicyclo[1.1.1]pentanyl)methyl]phenyl]-11-hydroxy-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] N-[2-[[3-[3-[[(2S)-2-acetamido-6-(propan-2-ylamino)hexanoyl]amino]propanoylamino]-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methoxycarbonyl-methylamino]ethyl]-N-methylcarbamate
• PubChem CID: 177092353
• Molecular Formula: C66H91N7O17
• Molecular Weight: 1254.49 g/mol
• Exact Mass: 1253.65
• IUPAC Name: [2-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-6-[4-[(3-amino-1-bicyclo[1.1.1]pentanyl)methyl]phenyl]-11-hydroxy-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] N-[2-[[3-[3-[[(2S)-2-acetamido-6-(propan-2-ylamino)hexanoyl]amino]propanoylamino]-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methoxycarbonyl-methylamino]ethyl]-N-methylcarbamate
• SMILES: CC(=O)N[C@@H](CCCCNC(C)C)C(=O)NCCC(=O)Nc1cc(COC(=O)N(C)CCN(C)C(=O)OCC(=O)[C@@]23O[C@H](c4ccc(CC56CC(N)(C5)C6)cc4)O[C@@H]2C[C@H]2[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@H]4[C@@H](O)C[C@@]23C)ccc1O[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O
• InChI: InChI=1S/C66H91N7O17/c1-37(2)68-22-9-8-10-46(70-38(3)74)57(82)69-23-20-53(79)71-47-26-40(13-18-50(47)88-59-56(81)55(80)49(77)32-85-59)31-86-60(83)72(6)24-25-73(7)61(84)87-33-51(78)66-52(89-58(90-66)41-14-11-39(12-15-41)29-64-34-65(67,35-64)36-64)28-45-44-17-16-42-27-43(75)19-21-62(42,4)54(44)48(76)30-63(45,66)5/h11-15,18-19,21,26-27,37,44-46,48-49,52,54-56,58-59,68,76-77,80-81H,8-10,16-17,20,22-25,28-36,67H2,1-7H3,(H,69,82)(H,70,74)(H,71,79)/t44-,45-,46-,48-,49+,52+,54+,55-,56+,58+,59-,62-,63-,64?,65?,66+/m0/s1
• InChIKey: CZIUICFGDYHWDI-RTWQFSQHSA-N
• XLogP: 3.99
• TPSA: 336.41 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 19
• Rotatable Bonds: 25
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1254.49
LogP ≤ 5	3.99
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-6-[4-[(3-amino-1-bicyclo[1.1.1]pentanyl)methyl]phenyl]-11-hydroxy-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] N-[2-[[3-[3-[[(2S)-2-acetamido-6-(propan-2-ylamino)hexanoyl]amino]propanoylamino]-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methoxycarbonyl-methylamino]ethyl]-N-methylcarbamate?

The IUPAC name of [2-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-6-[4-[(3-amino-1-bicyclo[1.1.1]pentanyl)methyl]phenyl]-11-hydroxy-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] N-[2-[[3-[3-[[(2S)-2-acetamido-6-(propan-2-ylamino)hexanoyl]amino]propanoylamino]-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methoxycarbonyl-methylamino]ethyl]-N-methylcarbamate (CID 177092353) is [2-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-6-[4-[(3-amino-1-bicyclo[1.1.1]pentanyl)methyl]phenyl]-11-hydroxy-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] N-[2-[[3-[3-[[(2S)-2-acetamido-6-(propan-2-ylamino)hexanoyl]amino]propanoylamino]-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methoxycarbonyl-methylamino]ethyl]-N-methylcarbamate.

What is the SMILES notation for [2-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-6-[4-[(3-amino-1-bicyclo[1.1.1]pentanyl)methyl]phenyl]-11-hydroxy-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] N-[2-[[3-[3-[[(2S)-2-acetamido-6-(propan-2-ylamino)hexanoyl]amino]propanoylamino]-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methoxycarbonyl-methylamino]ethyl]-N-methylcarbamate?

The canonical SMILES for [2-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-6-[4-[(3-amino-1-bicyclo[1.1.1]pentanyl)methyl]phenyl]-11-hydroxy-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] N-[2-[[3-[3-[[(2S)-2-acetamido-6-(propan-2-ylamino)hexanoyl]amino]propanoylamino]-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methoxycarbonyl-methylamino]ethyl]-N-methylcarbamate is CC(=O)N[C@@H](CCCCNC(C)C)C(=O)NCCC(=O)Nc1cc(COC(=O)N(C)CCN(C)C(=O)OCC(=O)[C@@]23O[C@H](c4ccc(CC56CC(N)(C5)C6)cc4)O[C@@H]2C[C@H]2[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@H]4[C@@H](O)C[C@@]23C)ccc1O[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O.

What is the InChIKey of [2-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-6-[4-[(3-amino-1-bicyclo[1.1.1]pentanyl)methyl]phenyl]-11-hydroxy-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] N-[2-[[3-[3-[[(2S)-2-acetamido-6-(propan-2-ylamino)hexanoyl]amino]propanoylamino]-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methoxycarbonyl-methylamino]ethyl]-N-methylcarbamate?

The InChIKey is CZIUICFGDYHWDI-RTWQFSQHSA-N. The full InChI is InChI=1S/C66H91N7O17/c1-37(2)68-22-9-8-10-46(70-38(3)74)57(82)69-23-20-53(79)71-47-26-40(13-18-50(47)88-59-56(81)55(80)49(77)32-85-59)31-86-60(83)72(6)24-25-73(7)61(84)87-33-51(78)66-52(89-58(90-66)41-14-11-39(12-15-41)29-64-34-65(67,35-64)36-64)28-45-44-17-16-42-27-43(75)19-21-62(42,4)54(44)48(76)30-63(45,66)5/h11-15,18-19,21,26-27,37,44-46,48-49,52,54-56,58-59,68,76-77,80-81H,8-10,16-17,20,22-25,28-36,67H2,1-7H3,(H,69,82)(H,70,74)(H,71,79)/t44-,45-,46-,48-,49+,52+,54+,55-,56+,58+,59-,62-,63-,64?,65?,66+/m0/s1.

What are the key properties of [2-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-6-[4-[(3-amino-1-bicyclo[1.1.1]pentanyl)methyl]phenyl]-11-hydroxy-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] N-[2-[[3-[3-[[(2S)-2-acetamido-6-(propan-2-ylamino)hexanoyl]amino]propanoylamino]-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methoxycarbonyl-methylamino]ethyl]-N-methylcarbamate?

[2-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-6-[4-[(3-amino-1-bicyclo[1.1.1]pentanyl)methyl]phenyl]-11-hydroxy-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] N-[2-[[3-[3-[[(2S)-2-acetamido-6-(propan-2-ylamino)hexanoyl]amino]propanoylamino]-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methoxycarbonyl-methylamino]ethyl]-N-methylcarbamate has a molecular weight of 1254.49 g/mol, XLogP of 3.99, 25 rotatable bonds, 9 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-6-[4-[(3-amino-1-bicyclo[1.1.1]pentanyl)methyl]phenyl]-11-hydroxy-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] N-[2-[[3-[3-[[(2S)-2-acetamido-6-(propan-2-ylamino)hexanoyl]amino]propanoylamino]-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methoxycarbonyl-methylamino]ethyl]-N-methylcarbamate is sourced from PubChem (CID 177092353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).