[(1Z,4R,6E)-7-chloro-1-[[(2S)-2-[[(2Z,4Z,6E,8S)-8-[(2S)-5-methoxy-6-oxo-2,3-dihydropyran-2-yl]-6-methylnona-2,4,6-trienoyl]amino]-3,3-dimethylbutanoyl]amino]octa-1,6-dien-4-yl] N-[3-[2-[[(1Z,4R,6E)-7-chloro-1-[[(2S)-2-[[(2Z,4Z,6E,8S)-8-[(2S)-5-methoxy-6-oxo-2,3-dihydropyran-2-yl]-6-methylnona-2,4,6-trienoyl]amino]-3,3-dimethylbutanoyl]amino]octa-1,6-dien-4-yl]oxycarbonylamino]ethyldisulfanyl]propyl]carbamate

C67H96Cl2N6O14S2 — CID 167089001

About [(1Z,4R,6E)-7-chloro-1-[[(2S)-2-[[(2Z,4Z,6E,8S)-8-[(2S)-5-methoxy-6-oxo-2,3-dihydropyran-2-yl]-6-methylnona-2,4,6-trienoyl]amino]-3,3-dimethylbutanoyl]amino]octa-1,6-dien-4-yl] N-[3-[2-[[(1Z,4R,6E)-7-chloro-1-[[(2S)-2-[[(2Z,4Z,6E,8S)-8-[(2S)-5-methoxy-6-oxo-2,3-dihydropyran-2-yl]-6-methylnona-2,4,6-trienoyl]amino]-3,3-dimethylbutanoyl]amino]octa-1,6-dien-4-yl]oxycarbonylamino]ethyldisulfanyl]propyl]carbamate

[(1Z,4R,6E)-7-chloro-1-[[(2S)-2-[[(2Z,4Z,6E,8S)-8-[(2S)-5-methoxy-6-oxo-2,3-dihydropyran-2-yl]-6-methylnona-2,4,6-trienoyl]amino]-3,3-dimethylbutanoyl]amino]octa-1,6-dien-4-yl] N-[3-[2-[[(1Z,4R,6E)-7-chloro-1-[[(2S)-2-[[(2Z,4Z,6E,8S)-8-[(2S)-5-methoxy-6-oxo-2,3-dihydropyran-2-yl]-6-methylnona-2,4,6-trienoyl]amino]-3,3-dimethylbutanoyl]amino]octa-1,6-dien-4-yl]oxycarbonylamino]ethyldisulfanyl]propyl]carbamate (PubChem CID 167089001) has the molecular formula C67H96Cl2N6O14S2 and a molecular weight of 1344.57 g/mol. Its IUPAC name is [(1Z,4R,6E)-7-chloro-1-[[(2S)-2-[[(2Z,4Z,6E,8S)-8-[(2S)-5-methoxy-6-oxo-2,3-dihydropyran-2-yl]-6-methylnona-2,4,6-trienoyl]amino]-3,3-dimethylbutanoyl]amino]octa-1,6-dien-4-yl] N-[3-[2-[[(1Z,4R,6E)-7-chloro-1-[[(2S)-2-[[(2Z,4Z,6E,8S)-8-[(2S)-5-methoxy-6-oxo-2,3-dihydropyran-2-yl]-6-methylnona-2,4,6-trienoyl]amino]-3,3-dimethylbutanoyl]amino]octa-1,6-dien-4-yl]oxycarbonylamino]ethyldisulfanyl]propyl]carbamate.

Molecular Properties

• Compound Name: [(1Z,4R,6E)-7-chloro-1-[[(2S)-2-[[(2Z,4Z,6E,8S)-8-[(2S)-5-methoxy-6-oxo-2,3-dihydropyran-2-yl]-6-methylnona-2,4,6-trienoyl]amino]-3,3-dimethylbutanoyl]amino]octa-1,6-dien-4-yl] N-[3-[2-[[(1Z,4R,6E)-7-chloro-1-[[(2S)-2-[[(2Z,4Z,6E,8S)-8-[(2S)-5-methoxy-6-oxo-2,3-dihydropyran-2-yl]-6-methylnona-2,4,6-trienoyl]amino]-3,3-dimethylbutanoyl]amino]octa-1,6-dien-4-yl]oxycarbonylamino]ethyldisulfanyl]propyl]carbamate
• PubChem CID: 167089001
• Molecular Formula: C67H96Cl2N6O14S2
• Molecular Weight: 1344.57 g/mol
• Exact Mass: 1342.58
• IUPAC Name: [(1Z,4R,6E)-7-chloro-1-[[(2S)-2-[[(2Z,4Z,6E,8S)-8-[(2S)-5-methoxy-6-oxo-2,3-dihydropyran-2-yl]-6-methylnona-2,4,6-trienoyl]amino]-3,3-dimethylbutanoyl]amino]octa-1,6-dien-4-yl] N-[3-[2-[[(1Z,4R,6E)-7-chloro-1-[[(2S)-2-[[(2Z,4Z,6E,8S)-8-[(2S)-5-methoxy-6-oxo-2,3-dihydropyran-2-yl]-6-methylnona-2,4,6-trienoyl]amino]-3,3-dimethylbutanoyl]amino]octa-1,6-dien-4-yl]oxycarbonylamino]ethyldisulfanyl]propyl]carbamate
• SMILES: COC1=CC[C@@H]([C@@H](C)/C=C(C)/C=C\C=C/C(=O)N[C@H](C(=O)N/C=C\C[C@H](C/C=C(\C)Cl)OC(=O)NCCCSSCCNC(=O)O[C@H](C/C=C\NC(=O)[C@@H](NC(=O)/C=C\C=C/C(C)=C/[C@H](C)[C@@H]2CC=C(OC)C(=O)O2)C(C)(C)C)C/C=C(\C)Cl)C(C)(C)C)OC1=O
• InChI: InChI=1S/C67H96Cl2N6O14S2/c1-44(42-46(3)52-32-34-54(84-13)62(80)88-52)22-15-17-26-56(76)74-58(66(7,8)9)60(78)70-36-19-24-50(30-28-48(5)68)86-64(82)72-38-21-40-90-91-41-39-73-65(83)87-51(31-29-49(6)69)25-20-37-71-61(79)59(67(10,11)12)75-57(77)27-18-16-23-45(2)43-47(4)53-33-35-55(85-14)63(81)89-53/h15-20,22-23,26-29,34-37,42-43,46-47,50-53,58-59H,21,24-25,30-33,38-41H2,1-14H3,(H,70,78)(H,71,79)(H,72,82)(H,73,83)(H,74,76)(H,75,77)/b22-15-,23-16-,26-17-,27-18-,36-19-,37-20-,44-42+,45-43+,48-28+,49-29+/t46-,47-,50+,51+,52-,53-,58+,59+/m0/s1
• InChIKey: OAJRKXCMSUUAHQ-ASGQQZIJSA-N
• XLogP: 12.20
• TPSA: 264.12 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 16
• Rotatable Bonds: 36
• Heavy Atoms: 91
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1344.57
LogP ≤ 5	12.20
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1Z,4R,6E)-7-chloro-1-[[(2S)-2-[[(2Z,4Z,6E,8S)-8-[(2S)-5-methoxy-6-oxo-2,3-dihydropyran-2-yl]-6-methylnona-2,4,6-trienoyl]amino]-3,3-dimethylbutanoyl]amino]octa-1,6-dien-4-yl] N-[3-[2-[[(1Z,4R,6E)-7-chloro-1-[[(2S)-2-[[(2Z,4Z,6E,8S)-8-[(2S)-5-methoxy-6-oxo-2,3-dihydropyran-2-yl]-6-methylnona-2,4,6-trienoyl]amino]-3,3-dimethylbutanoyl]amino]octa-1,6-dien-4-yl]oxycarbonylamino]ethyldisulfanyl]propyl]carbamate?

The IUPAC name of [(1Z,4R,6E)-7-chloro-1-[[(2S)-2-[[(2Z,4Z,6E,8S)-8-[(2S)-5-methoxy-6-oxo-2,3-dihydropyran-2-yl]-6-methylnona-2,4,6-trienoyl]amino]-3,3-dimethylbutanoyl]amino]octa-1,6-dien-4-yl] N-[3-[2-[[(1Z,4R,6E)-7-chloro-1-[[(2S)-2-[[(2Z,4Z,6E,8S)-8-[(2S)-5-methoxy-6-oxo-2,3-dihydropyran-2-yl]-6-methylnona-2,4,6-trienoyl]amino]-3,3-dimethylbutanoyl]amino]octa-1,6-dien-4-yl]oxycarbonylamino]ethyldisulfanyl]propyl]carbamate (CID 167089001) is [(1Z,4R,6E)-7-chloro-1-[[(2S)-2-[[(2Z,4Z,6E,8S)-8-[(2S)-5-methoxy-6-oxo-2,3-dihydropyran-2-yl]-6-methylnona-2,4,6-trienoyl]amino]-3,3-dimethylbutanoyl]amino]octa-1,6-dien-4-yl] N-[3-[2-[[(1Z,4R,6E)-7-chloro-1-[[(2S)-2-[[(2Z,4Z,6E,8S)-8-[(2S)-5-methoxy-6-oxo-2,3-dihydropyran-2-yl]-6-methylnona-2,4,6-trienoyl]amino]-3,3-dimethylbutanoyl]amino]octa-1,6-dien-4-yl]oxycarbonylamino]ethyldisulfanyl]propyl]carbamate.

What is the SMILES notation for [(1Z,4R,6E)-7-chloro-1-[[(2S)-2-[[(2Z,4Z,6E,8S)-8-[(2S)-5-methoxy-6-oxo-2,3-dihydropyran-2-yl]-6-methylnona-2,4,6-trienoyl]amino]-3,3-dimethylbutanoyl]amino]octa-1,6-dien-4-yl] N-[3-[2-[[(1Z,4R,6E)-7-chloro-1-[[(2S)-2-[[(2Z,4Z,6E,8S)-8-[(2S)-5-methoxy-6-oxo-2,3-dihydropyran-2-yl]-6-methylnona-2,4,6-trienoyl]amino]-3,3-dimethylbutanoyl]amino]octa-1,6-dien-4-yl]oxycarbonylamino]ethyldisulfanyl]propyl]carbamate?

The canonical SMILES for [(1Z,4R,6E)-7-chloro-1-[[(2S)-2-[[(2Z,4Z,6E,8S)-8-[(2S)-5-methoxy-6-oxo-2,3-dihydropyran-2-yl]-6-methylnona-2,4,6-trienoyl]amino]-3,3-dimethylbutanoyl]amino]octa-1,6-dien-4-yl] N-[3-[2-[[(1Z,4R,6E)-7-chloro-1-[[(2S)-2-[[(2Z,4Z,6E,8S)-8-[(2S)-5-methoxy-6-oxo-2,3-dihydropyran-2-yl]-6-methylnona-2,4,6-trienoyl]amino]-3,3-dimethylbutanoyl]amino]octa-1,6-dien-4-yl]oxycarbonylamino]ethyldisulfanyl]propyl]carbamate is COC1=CC[C@@H]([C@@H](C)/C=C(C)/C=C\C=C/C(=O)N[C@H](C(=O)N/C=C\C[C@H](C/C=C(\C)Cl)OC(=O)NCCCSSCCNC(=O)O[C@H](C/C=C\NC(=O)[C@@H](NC(=O)/C=C\C=C/C(C)=C/[C@H](C)[C@@H]2CC=C(OC)C(=O)O2)C(C)(C)C)C/C=C(\C)Cl)C(C)(C)C)OC1=O.

What is the InChIKey of [(1Z,4R,6E)-7-chloro-1-[[(2S)-2-[[(2Z,4Z,6E,8S)-8-[(2S)-5-methoxy-6-oxo-2,3-dihydropyran-2-yl]-6-methylnona-2,4,6-trienoyl]amino]-3,3-dimethylbutanoyl]amino]octa-1,6-dien-4-yl] N-[3-[2-[[(1Z,4R,6E)-7-chloro-1-[[(2S)-2-[[(2Z,4Z,6E,8S)-8-[(2S)-5-methoxy-6-oxo-2,3-dihydropyran-2-yl]-6-methylnona-2,4,6-trienoyl]amino]-3,3-dimethylbutanoyl]amino]octa-1,6-dien-4-yl]oxycarbonylamino]ethyldisulfanyl]propyl]carbamate?

The InChIKey is OAJRKXCMSUUAHQ-ASGQQZIJSA-N. The full InChI is InChI=1S/C67H96Cl2N6O14S2/c1-44(42-46(3)52-32-34-54(84-13)62(80)88-52)22-15-17-26-56(76)74-58(66(7,8)9)60(78)70-36-19-24-50(30-28-48(5)68)86-64(82)72-38-21-40-90-91-41-39-73-65(83)87-51(31-29-49(6)69)25-20-37-71-61(79)59(67(10,11)12)75-57(77)27-18-16-23-45(2)43-47(4)53-33-35-55(85-14)63(81)89-53/h15-20,22-23,26-29,34-37,42-43,46-47,50-53,58-59H,21,24-25,30-33,38-41H2,1-14H3,(H,70,78)(H,71,79)(H,72,82)(H,73,83)(H,74,76)(H,75,77)/b22-15-,23-16-,26-17-,27-18-,36-19-,37-20-,44-42+,45-43+,48-28+,49-29+/t46-,47-,50+,51+,52-,53-,58+,59+/m0/s1.

What are the key properties of [(1Z,4R,6E)-7-chloro-1-[[(2S)-2-[[(2Z,4Z,6E,8S)-8-[(2S)-5-methoxy-6-oxo-2,3-dihydropyran-2-yl]-6-methylnona-2,4,6-trienoyl]amino]-3,3-dimethylbutanoyl]amino]octa-1,6-dien-4-yl] N-[3-[2-[[(1Z,4R,6E)-7-chloro-1-[[(2S)-2-[[(2Z,4Z,6E,8S)-8-[(2S)-5-methoxy-6-oxo-2,3-dihydropyran-2-yl]-6-methylnona-2,4,6-trienoyl]amino]-3,3-dimethylbutanoyl]amino]octa-1,6-dien-4-yl]oxycarbonylamino]ethyldisulfanyl]propyl]carbamate?

[(1Z,4R,6E)-7-chloro-1-[[(2S)-2-[[(2Z,4Z,6E,8S)-8-[(2S)-5-methoxy-6-oxo-2,3-dihydropyran-2-yl]-6-methylnona-2,4,6-trienoyl]amino]-3,3-dimethylbutanoyl]amino]octa-1,6-dien-4-yl] N-[3-[2-[[(1Z,4R,6E)-7-chloro-1-[[(2S)-2-[[(2Z,4Z,6E,8S)-8-[(2S)-5-methoxy-6-oxo-2,3-dihydropyran-2-yl]-6-methylnona-2,4,6-trienoyl]amino]-3,3-dimethylbutanoyl]amino]octa-1,6-dien-4-yl]oxycarbonylamino]ethyldisulfanyl]propyl]carbamate has a molecular weight of 1344.57 g/mol, XLogP of 12.20, 36 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [(1Z,4R,6E)-7-chloro-1-[[(2S)-2-[[(2Z,4Z,6E,8S)-8-[(2S)-5-methoxy-6-oxo-2,3-dihydropyran-2-yl]-6-methylnona-2,4,6-trienoyl]amino]-3,3-dimethylbutanoyl]amino]octa-1,6-dien-4-yl] N-[3-[2-[[(1Z,4R,6E)-7-chloro-1-[[(2S)-2-[[(2Z,4Z,6E,8S)-8-[(2S)-5-methoxy-6-oxo-2,3-dihydropyran-2-yl]-6-methylnona-2,4,6-trienoyl]amino]-3,3-dimethylbutanoyl]amino]octa-1,6-dien-4-yl]oxycarbonylamino]ethyldisulfanyl]propyl]carbamate is sourced from PubChem (CID 167089001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).