[(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] 2-[3-[[4-[[(2S)-2-[[(2S)-2-[6-(3-tert-butyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methoxycarbonyl-methylamino]propanoyl-methylamino]acetate

C68H97ClN10O18 — CID 134458131

About [(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] 2-[3-[[4-[[(2S)-2-[[(2S)-2-[6-(3-tert-butyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methoxycarbonyl-methylamino]propanoyl-methylamino]acetate

[(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] 2-[3-[[4-[[(2S)-2-[[(2S)-2-[6-(3-tert-butyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methoxycarbonyl-methylamino]propanoyl-methylamino]acetate (PubChem CID 134458131) has the molecular formula C68H97ClN10O18 and a molecular weight of 1378.03 g/mol. Its IUPAC name is [(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] 2-[3-[[4-[[(2S)-2-[[(2S)-2-[6-(3-tert-butyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methoxycarbonyl-methylamino]propanoyl-methylamino]acetate.

Molecular Properties

• Compound Name: [(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] 2-[3-[[4-[[(2S)-2-[[(2S)-2-[6-(3-tert-butyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methoxycarbonyl-methylamino]propanoyl-methylamino]acetate
• PubChem CID: 134458131
• Molecular Formula: C68H97ClN10O18
• Molecular Weight: 1378.03 g/mol
• Exact Mass: 1376.67
• IUPAC Name: [(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] 2-[3-[[4-[[(2S)-2-[[(2S)-2-[6-(3-tert-butyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methoxycarbonyl-methylamino]propanoyl-methylamino]acetate
• SMILES: COc1cc2cc(c1Cl)N(C)C(=O)C[C@H](OC(=O)CN(C)C(=O)CCN(C)C(=O)OCc1ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](NC(=O)CCCCCN3C(=O)CC(C(C)(C)C)C3=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/C68H97ClN10O18/c1-39(2)58(74-52(80)22-15-14-16-29-79-55(83)34-45(62(79)87)66(5,6)7)61(86)73-46(20-18-28-71-63(70)88)60(85)72-44-25-23-42(24-26-44)38-94-65(90)76(9)30-27-53(81)77(10)37-56(84)96-51-35-54(82)78(11)47-32-43(33-48(92-12)57(47)69)31-40(3)19-17-21-50(93-13)68(91)36-49(95-64(89)75-68)41(4)59-67(51,8)97-59/h17,19,21,23-26,32-33,39,41,45-46,49-51,58-59,91H,14-16,18,20,22,27-31,34-38H2,1-13H3,(H,72,85)(H,73,86)(H,74,80)(H,75,89)(H3,70,71,88)/b21-17+,40-19+/t41-,45?,46+,49+,50-,51+,58+,59+,67+,68+/m1/s1
• InChIKey: FDXDKLLKDOTICA-LBQAQYENSA-N
• XLogP: 5.78
• TPSA: 365.81 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 18
• Rotatable Bonds: 26
• Heavy Atoms: 97
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1378.03
LogP ≤ 5	5.78
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', '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-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] 2-[3-[[4-[[(2S)-2-[[(2S)-2-[6-(3-tert-butyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methoxycarbonyl-methylamino]propanoyl-methylamino]acetate?

The IUPAC name of [(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] 2-[3-[[4-[[(2S)-2-[[(2S)-2-[6-(3-tert-butyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methoxycarbonyl-methylamino]propanoyl-methylamino]acetate (CID 134458131) is [(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] 2-[3-[[4-[[(2S)-2-[[(2S)-2-[6-(3-tert-butyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methoxycarbonyl-methylamino]propanoyl-methylamino]acetate.

What is the SMILES notation for [(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] 2-[3-[[4-[[(2S)-2-[[(2S)-2-[6-(3-tert-butyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methoxycarbonyl-methylamino]propanoyl-methylamino]acetate?

The canonical SMILES for [(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] 2-[3-[[4-[[(2S)-2-[[(2S)-2-[6-(3-tert-butyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methoxycarbonyl-methylamino]propanoyl-methylamino]acetate is COc1cc2cc(c1Cl)N(C)C(=O)C[C@H](OC(=O)CN(C)C(=O)CCN(C)C(=O)OCc1ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](NC(=O)CCCCCN3C(=O)CC(C(C)(C)C)C3=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-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] 2-[3-[[4-[[(2S)-2-[[(2S)-2-[6-(3-tert-butyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methoxycarbonyl-methylamino]propanoyl-methylamino]acetate?

The InChIKey is FDXDKLLKDOTICA-LBQAQYENSA-N. The full InChI is InChI=1S/C68H97ClN10O18/c1-39(2)58(74-52(80)22-15-14-16-29-79-55(83)34-45(62(79)87)66(5,6)7)61(86)73-46(20-18-28-71-63(70)88)60(85)72-44-25-23-42(24-26-44)38-94-65(90)76(9)30-27-53(81)77(10)37-56(84)96-51-35-54(82)78(11)47-32-43(33-48(92-12)57(47)69)31-40(3)19-17-21-50(93-13)68(91)36-49(95-64(89)75-68)41(4)59-67(51,8)97-59/h17,19,21,23-26,32-33,39,41,45-46,49-51,58-59,91H,14-16,18,20,22,27-31,34-38H2,1-13H3,(H,72,85)(H,73,86)(H,74,80)(H,75,89)(H3,70,71,88)/b21-17+,40-19+/t41-,45?,46+,49+,50-,51+,58+,59+,67+,68+/m1/s1.

What are the key properties of [(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] 2-[3-[[4-[[(2S)-2-[[(2S)-2-[6-(3-tert-butyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methoxycarbonyl-methylamino]propanoyl-methylamino]acetate?

[(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] 2-[3-[[4-[[(2S)-2-[[(2S)-2-[6-(3-tert-butyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methoxycarbonyl-methylamino]propanoyl-methylamino]acetate has a molecular weight of 1378.03 g/mol, XLogP of 5.78, 26 rotatable bonds, 7 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-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] 2-[3-[[4-[[(2S)-2-[[(2S)-2-[6-(3-tert-butyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methoxycarbonyl-methylamino]propanoyl-methylamino]acetate is sourced from PubChem (CID 134458131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).