[(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21,23-dihydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8-oxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[3-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-(6-oxoheptanoylamino)butanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonyl-methylamino]propanoyl-methylamino]propanoate

C62H90ClN9O17 — CID 134534693

About [(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21,23-dihydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8-oxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[3-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-(6-oxoheptanoylamino)butanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonyl-methylamino]propanoyl-methylamino]propanoate

[(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21,23-dihydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8-oxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[3-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-(6-oxoheptanoylamino)butanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonyl-methylamino]propanoyl-methylamino]propanoate (PubChem CID 134534693) has the molecular formula C62H90ClN9O17 and a molecular weight of 1268.90 g/mol. Its IUPAC name is [(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21,23-dihydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8-oxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[3-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-(6-oxoheptanoylamino)butanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonyl-methylamino]propanoyl-methylamino]propanoate.

Molecular Properties

• Compound Name: [(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21,23-dihydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8-oxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[3-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-(6-oxoheptanoylamino)butanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonyl-methylamino]propanoyl-methylamino]propanoate
• PubChem CID: 134534693
• Molecular Formula: C62H90ClN9O17
• Molecular Weight: 1268.90 g/mol
• Exact Mass: 1267.61
• IUPAC Name: [(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21,23-dihydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8-oxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[3-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-(6-oxoheptanoylamino)butanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonyl-methylamino]propanoyl-methylamino]propanoate
• SMILES: COc1cc2cc(c1Cl)N(C)C(=O)C[C@H](OC(=O)[C@H](C)N(C)C(=O)CCN(C)C(=O)OCc1ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](NC(=O)CCCCC(C)=O)C(C)C)cc1)[C@]1(C)O[C@H]1[C@H](C)[C@@H]1C[C@@](O)(NC(O)O1)[C@H](OC)/C=C/C=C(\C)C2
• InChI: InChI=1S/C62H90ClN9O17/c1-35(2)53(68-49(74)21-14-13-18-37(4)73)56(78)67-43(19-16-27-65-58(64)80)55(77)66-42-24-22-40(23-25-42)34-86-60(82)70(8)28-26-50(75)71(9)39(6)57(79)88-48-32-51(76)72(10)44-30-41(31-45(84-11)52(44)63)29-36(3)17-15-20-47(85-12)62(83)33-46(87-59(81)69-62)38(5)54-61(48,7)89-54/h15,17,20,22-25,30-31,35,38-39,43,46-48,53-54,59,69,81,83H,13-14,16,18-19,21,26-29,32-34H2,1-12H3,(H,66,77)(H,67,78)(H,68,74)(H3,64,65,80)/b20-15+,36-17+/t38-,39+,43+,46+,47-,48+,53+,54+,59?,61+,62+/m1/s1
• InChIKey: SPAAFUGPFLRLKL-PYCLOENKSA-N
• XLogP: 4.49
• TPSA: 348.66 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 18
• Rotatable Bonds: 25
• Heavy Atoms: 89
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1268.90
LogP ≤ 5	4.49
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21,23-dihydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8-oxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[3-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-(6-oxoheptanoylamino)butanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonyl-methylamino]propanoyl-methylamino]propanoate?

The IUPAC name of [(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21,23-dihydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8-oxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[3-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-(6-oxoheptanoylamino)butanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonyl-methylamino]propanoyl-methylamino]propanoate (CID 134534693) is [(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21,23-dihydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8-oxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[3-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-(6-oxoheptanoylamino)butanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonyl-methylamino]propanoyl-methylamino]propanoate.

What is the SMILES notation for [(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21,23-dihydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8-oxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[3-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-(6-oxoheptanoylamino)butanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonyl-methylamino]propanoyl-methylamino]propanoate?

The canonical SMILES for [(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21,23-dihydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8-oxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[3-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-(6-oxoheptanoylamino)butanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonyl-methylamino]propanoyl-methylamino]propanoate is COc1cc2cc(c1Cl)N(C)C(=O)C[C@H](OC(=O)[C@H](C)N(C)C(=O)CCN(C)C(=O)OCc1ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](NC(=O)CCCCC(C)=O)C(C)C)cc1)[C@]1(C)O[C@H]1[C@H](C)[C@@H]1C[C@@](O)(NC(O)O1)[C@H](OC)/C=C/C=C(\C)C2.

What is the InChIKey of [(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21,23-dihydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8-oxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[3-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-(6-oxoheptanoylamino)butanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonyl-methylamino]propanoyl-methylamino]propanoate?

The InChIKey is SPAAFUGPFLRLKL-PYCLOENKSA-N. The full InChI is InChI=1S/C62H90ClN9O17/c1-35(2)53(68-49(74)21-14-13-18-37(4)73)56(78)67-43(19-16-27-65-58(64)80)55(77)66-42-24-22-40(23-25-42)34-86-60(82)70(8)28-26-50(75)71(9)39(6)57(79)88-48-32-51(76)72(10)44-30-41(31-45(84-11)52(44)63)29-36(3)17-15-20-47(85-12)62(83)33-46(87-59(81)69-62)38(5)54-61(48,7)89-54/h15,17,20,22-25,30-31,35,38-39,43,46-48,53-54,59,69,81,83H,13-14,16,18-19,21,26-29,32-34H2,1-12H3,(H,66,77)(H,67,78)(H,68,74)(H3,64,65,80)/b20-15+,36-17+/t38-,39+,43+,46+,47-,48+,53+,54+,59?,61+,62+/m1/s1.

What are the key properties of [(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21,23-dihydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8-oxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[3-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-(6-oxoheptanoylamino)butanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonyl-methylamino]propanoyl-methylamino]propanoate?

[(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21,23-dihydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8-oxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[3-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-(6-oxoheptanoylamino)butanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonyl-methylamino]propanoyl-methylamino]propanoate has a molecular weight of 1268.90 g/mol, XLogP of 4.49, 25 rotatable bonds, 8 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21,23-dihydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8-oxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[3-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-(6-oxoheptanoylamino)butanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonyl-methylamino]propanoyl-methylamino]propanoate is sourced from PubChem (CID 134534693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).