[(1R,2S,3R,5R,20S,21R)-11-chloro-21-hydroxy-12,20-dimethoxy-2,9,16-trimethyl-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] (2R)-2-[3-[2,5-dihydroxy-1-[[4-(sulfanylidenecarbamoyl)cyclohexyl]methyl]pyrrol-3-yl]sulfanylpropanoyl-methylamino]propanoate

C46H60ClN5O13S2 — CID 123400511

About [(1R,2S,3R,5R,20S,21R)-11-chloro-21-hydroxy-12,20-dimethoxy-2,9,16-trimethyl-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] (2R)-2-[3-[2,5-dihydroxy-1-[[4-(sulfanylidenecarbamoyl)cyclohexyl]methyl]pyrrol-3-yl]sulfanylpropanoyl-methylamino]propanoate

[(1R,2S,3R,5R,20S,21R)-11-chloro-21-hydroxy-12,20-dimethoxy-2,9,16-trimethyl-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] (2R)-2-[3-[2,5-dihydroxy-1-[[4-(sulfanylidenecarbamoyl)cyclohexyl]methyl]pyrrol-3-yl]sulfanylpropanoyl-methylamino]propanoate (PubChem CID 123400511) has the molecular formula C46H60ClN5O13S2 and a molecular weight of 990.59 g/mol. Its IUPAC name is [(1R,2S,3R,5R,20S,21R)-11-chloro-21-hydroxy-12,20-dimethoxy-2,9,16-trimethyl-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] (2R)-2-[3-[2,5-dihydroxy-1-[[4-(sulfanylidenecarbamoyl)cyclohexyl]methyl]pyrrol-3-yl]sulfanylpropanoyl-methylamino]propanoate.

Molecular Properties

• Compound Name: [(1R,2S,3R,5R,20S,21R)-11-chloro-21-hydroxy-12,20-dimethoxy-2,9,16-trimethyl-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] (2R)-2-[3-[2,5-dihydroxy-1-[[4-(sulfanylidenecarbamoyl)cyclohexyl]methyl]pyrrol-3-yl]sulfanylpropanoyl-methylamino]propanoate
• PubChem CID: 123400511
• Molecular Formula: C46H60ClN5O13S2
• Molecular Weight: 990.59 g/mol
• Exact Mass: 989.33
• IUPAC Name: [(1R,2S,3R,5R,20S,21R)-11-chloro-21-hydroxy-12,20-dimethoxy-2,9,16-trimethyl-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] (2R)-2-[3-[2,5-dihydroxy-1-[[4-(sulfanylidenecarbamoyl)cyclohexyl]methyl]pyrrol-3-yl]sulfanylpropanoyl-methylamino]propanoate
• SMILES: COc1cc2cc(c1Cl)N(C)C(=O)CC(OC(=O)[C@@H](C)N(C)C(=O)CCSc1cc(O)n(CC3CCC(C(=O)N=S)CC3)c1O)[C@H]1O[C@@H]1[C@@H](C)[C@H]1C[C@](O)(NC(=O)O1)[C@@H](OC)C=CC=C(C)C2
• InChI: InChI=1S/C46H60ClN5O13S2/c1-24-9-8-10-35(62-7)46(60)22-33(64-45(59)48-46)25(2)40-41(65-40)32(20-37(54)51(5)30-18-28(17-24)19-31(61-6)39(30)47)63-44(58)26(3)50(4)36(53)15-16-67-34-21-38(55)52(43(34)57)23-27-11-13-29(14-12-27)42(56)49-66/h8-10,18-19,21,25-27,29,32-33,35,40-41,55,57,60H,11-17,20,22-23H2,1-7H3,(H,48,59)/t25-,26+,27?,29?,32?,33+,35-,40+,41+,46+/m0/s1
• InChIKey: SPMHYTHKGIFPAX-FKDBVQEMSA-N
• XLogP: 5.58
• TPSA: 231.29 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 12
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	990.59
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,3R,5R,20S,21R)-11-chloro-21-hydroxy-12,20-dimethoxy-2,9,16-trimethyl-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] (2R)-2-[3-[2,5-dihydroxy-1-[[4-(sulfanylidenecarbamoyl)cyclohexyl]methyl]pyrrol-3-yl]sulfanylpropanoyl-methylamino]propanoate?

The IUPAC name of [(1R,2S,3R,5R,20S,21R)-11-chloro-21-hydroxy-12,20-dimethoxy-2,9,16-trimethyl-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] (2R)-2-[3-[2,5-dihydroxy-1-[[4-(sulfanylidenecarbamoyl)cyclohexyl]methyl]pyrrol-3-yl]sulfanylpropanoyl-methylamino]propanoate (CID 123400511) is [(1R,2S,3R,5R,20S,21R)-11-chloro-21-hydroxy-12,20-dimethoxy-2,9,16-trimethyl-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] (2R)-2-[3-[2,5-dihydroxy-1-[[4-(sulfanylidenecarbamoyl)cyclohexyl]methyl]pyrrol-3-yl]sulfanylpropanoyl-methylamino]propanoate.

What is the SMILES notation for [(1R,2S,3R,5R,20S,21R)-11-chloro-21-hydroxy-12,20-dimethoxy-2,9,16-trimethyl-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] (2R)-2-[3-[2,5-dihydroxy-1-[[4-(sulfanylidenecarbamoyl)cyclohexyl]methyl]pyrrol-3-yl]sulfanylpropanoyl-methylamino]propanoate?

The canonical SMILES for [(1R,2S,3R,5R,20S,21R)-11-chloro-21-hydroxy-12,20-dimethoxy-2,9,16-trimethyl-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] (2R)-2-[3-[2,5-dihydroxy-1-[[4-(sulfanylidenecarbamoyl)cyclohexyl]methyl]pyrrol-3-yl]sulfanylpropanoyl-methylamino]propanoate is COc1cc2cc(c1Cl)N(C)C(=O)CC(OC(=O)[C@@H](C)N(C)C(=O)CCSc1cc(O)n(CC3CCC(C(=O)N=S)CC3)c1O)[C@H]1O[C@@H]1[C@@H](C)[C@H]1C[C@](O)(NC(=O)O1)[C@@H](OC)C=CC=C(C)C2.

What is the InChIKey of [(1R,2S,3R,5R,20S,21R)-11-chloro-21-hydroxy-12,20-dimethoxy-2,9,16-trimethyl-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] (2R)-2-[3-[2,5-dihydroxy-1-[[4-(sulfanylidenecarbamoyl)cyclohexyl]methyl]pyrrol-3-yl]sulfanylpropanoyl-methylamino]propanoate?

The InChIKey is SPMHYTHKGIFPAX-FKDBVQEMSA-N. The full InChI is InChI=1S/C46H60ClN5O13S2/c1-24-9-8-10-35(62-7)46(60)22-33(64-45(59)48-46)25(2)40-41(65-40)32(20-37(54)51(5)30-18-28(17-24)19-31(61-6)39(30)47)63-44(58)26(3)50(4)36(53)15-16-67-34-21-38(55)52(43(34)57)23-27-11-13-29(14-12-27)42(56)49-66/h8-10,18-19,21,25-27,29,32-33,35,40-41,55,57,60H,11-17,20,22-23H2,1-7H3,(H,48,59)/t25-,26+,27?,29?,32?,33+,35-,40+,41+,46+/m0/s1.

What are the key properties of [(1R,2S,3R,5R,20S,21R)-11-chloro-21-hydroxy-12,20-dimethoxy-2,9,16-trimethyl-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] (2R)-2-[3-[2,5-dihydroxy-1-[[4-(sulfanylidenecarbamoyl)cyclohexyl]methyl]pyrrol-3-yl]sulfanylpropanoyl-methylamino]propanoate?

[(1R,2S,3R,5R,20S,21R)-11-chloro-21-hydroxy-12,20-dimethoxy-2,9,16-trimethyl-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] (2R)-2-[3-[2,5-dihydroxy-1-[[4-(sulfanylidenecarbamoyl)cyclohexyl]methyl]pyrrol-3-yl]sulfanylpropanoyl-methylamino]propanoate has a molecular weight of 990.59 g/mol, XLogP of 5.58, 12 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,2S,3R,5R,20S,21R)-11-chloro-21-hydroxy-12,20-dimethoxy-2,9,16-trimethyl-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] (2R)-2-[3-[2,5-dihydroxy-1-[[4-(sulfanylidenecarbamoyl)cyclohexyl]methyl]pyrrol-3-yl]sulfanylpropanoyl-methylamino]propanoate is sourced from PubChem (CID 123400511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).