[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-6-[4-[(3-amino-1-bicyclo[1.1.1]pentanyl)methyl]phenyl]-8-(2-hydroxyacetyl)-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-11-yl] 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 169276706

About [(1S,2S,4R,6R,8S,9S,11S,12S,13R)-6-[4-[(3-amino-1-bicyclo[1.1.1]pentanyl)methyl]phenyl]-8-(2-hydroxyacetyl)-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-11-yl] 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

[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-6-[4-[(3-amino-1-bicyclo[1.1.1]pentanyl)methyl]phenyl]-8-(2-hydroxyacetyl)-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-11-yl] 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 169276706) has the molecular formula C66H91N7O17 and a molecular weight of 1254.49 g/mol. Its IUPAC name is [(1S,2S,4R,6R,8S,9S,11S,12S,13R)-6-[4-[(3-amino-1-bicyclo[1.1.1]pentanyl)methyl]phenyl]-8-(2-hydroxyacetyl)-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-11-yl] 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: [(1S,2S,4R,6R,8S,9S,11S,12S,13R)-6-[4-[(3-amino-1-bicyclo[1.1.1]pentanyl)methyl]phenyl]-8-(2-hydroxyacetyl)-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-11-yl] 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: 169276706
• Molecular Formula: C66H91N7O17
• Molecular Weight: 1254.49 g/mol
• Exact Mass: 1253.65
• IUPAC Name: [(1S,2S,4R,6R,8S,9S,11S,12S,13R)-6-[4-[(3-amino-1-bicyclo[1.1.1]pentanyl)methyl]phenyl]-8-(2-hydroxyacetyl)-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-11-yl] 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)O[C@H]2C[C@@]3(C)[C@@H](C[C@H]4O[C@@H](c5ccc(CC67CC(N)(C6)C7)cc5)O[C@]43C(=O)CO)[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]32)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)75)57(82)69-23-20-53(79)71-47-26-40(13-18-49(47)87-59-56(81)55(80)48(77)33-85-59)32-86-60(83)72(6)24-25-73(7)61(84)88-50-30-63(5)45(44-17-16-42-27-43(76)19-21-62(42,4)54(44)50)28-52-66(63,51(78)31-74)90-58(89-52)41-14-11-39(12-15-41)29-64-34-65(67,35-64)36-64/h11-15,18-19,21,26-27,37,44-46,48,50,52,54-56,58-59,68,74,77,80-81H,8-10,16-17,20,22-25,28-36,67H2,1-7H3,(H,69,82)(H,70,75)(H,71,79)/t44-,45-,46-,48+,50-,52+,54+,55-,56+,58+,59-,62-,63-,64?,65?,66+/m0/s1
• InChIKey: PTXLDZYPZDQXJX-OKYRAZMDSA-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 [(1S,2S,4R,6R,8S,9S,11S,12S,13R)-6-[4-[(3-amino-1-bicyclo[1.1.1]pentanyl)methyl]phenyl]-8-(2-hydroxyacetyl)-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-11-yl] 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 [(1S,2S,4R,6R,8S,9S,11S,12S,13R)-6-[4-[(3-amino-1-bicyclo[1.1.1]pentanyl)methyl]phenyl]-8-(2-hydroxyacetyl)-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-11-yl] 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 169276706) is [(1S,2S,4R,6R,8S,9S,11S,12S,13R)-6-[4-[(3-amino-1-bicyclo[1.1.1]pentanyl)methyl]phenyl]-8-(2-hydroxyacetyl)-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-11-yl] 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 [(1S,2S,4R,6R,8S,9S,11S,12S,13R)-6-[4-[(3-amino-1-bicyclo[1.1.1]pentanyl)methyl]phenyl]-8-(2-hydroxyacetyl)-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-11-yl] 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 [(1S,2S,4R,6R,8S,9S,11S,12S,13R)-6-[4-[(3-amino-1-bicyclo[1.1.1]pentanyl)methyl]phenyl]-8-(2-hydroxyacetyl)-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-11-yl] 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)O[C@H]2C[C@@]3(C)[C@@H](C[C@H]4O[C@@H](c5ccc(CC67CC(N)(C6)C7)cc5)O[C@]43C(=O)CO)[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]32)ccc1O[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O.

What is the InChIKey of [(1S,2S,4R,6R,8S,9S,11S,12S,13R)-6-[4-[(3-amino-1-bicyclo[1.1.1]pentanyl)methyl]phenyl]-8-(2-hydroxyacetyl)-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-11-yl] 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 PTXLDZYPZDQXJX-OKYRAZMDSA-N. The full InChI is InChI=1S/C66H91N7O17/c1-37(2)68-22-9-8-10-46(70-38(3)75)57(82)69-23-20-53(79)71-47-26-40(13-18-49(47)87-59-56(81)55(80)48(77)33-85-59)32-86-60(83)72(6)24-25-73(7)61(84)88-50-30-63(5)45(44-17-16-42-27-43(76)19-21-62(42,4)54(44)50)28-52-66(63,51(78)31-74)90-58(89-52)41-14-11-39(12-15-41)29-64-34-65(67,35-64)36-64/h11-15,18-19,21,26-27,37,44-46,48,50,52,54-56,58-59,68,74,77,80-81H,8-10,16-17,20,22-25,28-36,67H2,1-7H3,(H,69,82)(H,70,75)(H,71,79)/t44-,45-,46-,48+,50-,52+,54+,55-,56+,58+,59-,62-,63-,64?,65?,66+/m0/s1.

What are the key properties of [(1S,2S,4R,6R,8S,9S,11S,12S,13R)-6-[4-[(3-amino-1-bicyclo[1.1.1]pentanyl)methyl]phenyl]-8-(2-hydroxyacetyl)-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-11-yl] 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?

[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-6-[4-[(3-amino-1-bicyclo[1.1.1]pentanyl)methyl]phenyl]-8-(2-hydroxyacetyl)-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-11-yl] 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 [(1S,2S,4R,6R,8S,9S,11S,12S,13R)-6-[4-[(3-amino-1-bicyclo[1.1.1]pentanyl)methyl]phenyl]-8-(2-hydroxyacetyl)-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-11-yl] 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 169276706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).