4-[[5-[4-[(1S,2R,3S,5S,6S,16E,18E,21R)-21-hydroxy-12-methoxy-2,5,9,16-tetramethyl-6-(2-methylpropanoyloxy)-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-11-yl]anilino]-5-oxopentan-2-yl]disulfanyl]pentanoic acid

C47H63N3O11S2 — CID 134365160

About 4-[[5-[4-[(1S,2R,3S,5S,6S,16E,18E,21R)-21-hydroxy-12-methoxy-2,5,9,16-tetramethyl-6-(2-methylpropanoyloxy)-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-11-yl]anilino]-5-oxopentan-2-yl]disulfanyl]pentanoic acid

4-[[5-[4-[(1S,2R,3S,5S,6S,16E,18E,21R)-21-hydroxy-12-methoxy-2,5,9,16-tetramethyl-6-(2-methylpropanoyloxy)-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-11-yl]anilino]-5-oxopentan-2-yl]disulfanyl]pentanoic acid (PubChem CID 134365160) has the molecular formula C47H63N3O11S2 and a molecular weight of 910.16 g/mol. Its IUPAC name is 4-[[5-[4-[(1S,2R,3S,5S,6S,16E,18E,21R)-21-hydroxy-12-methoxy-2,5,9,16-tetramethyl-6-(2-methylpropanoyloxy)-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-11-yl]anilino]-5-oxopentan-2-yl]disulfanyl]pentanoic acid.

Molecular Properties

• Compound Name: 4-[[5-[4-[(1S,2R,3S,5S,6S,16E,18E,21R)-21-hydroxy-12-methoxy-2,5,9,16-tetramethyl-6-(2-methylpropanoyloxy)-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-11-yl]anilino]-5-oxopentan-2-yl]disulfanyl]pentanoic acid
• PubChem CID: 134365160
• Molecular Formula: C47H63N3O11S2
• Molecular Weight: 910.16 g/mol
• Exact Mass: 909.39
• IUPAC Name: 4-[[5-[4-[(1S,2R,3S,5S,6S,16E,18E,21R)-21-hydroxy-12-methoxy-2,5,9,16-tetramethyl-6-(2-methylpropanoyloxy)-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-11-yl]anilino]-5-oxopentan-2-yl]disulfanyl]pentanoic acid
• SMILES: COc1cc2cc(c1-c1ccc(NC(=O)CCC(C)SSC(C)CCC(=O)O)cc1)N(C)C(=O)C[C@H](OC(=O)C(C)C)[C@]1(C)O[C@H]1[C@H](C)[C@@H]1C[C@](O)(C/C=C/C=C(\C)C2)NC(=O)O1
• InChI: InChI=1S/C47H63N3O11S2/c1-27(2)44(55)60-38-25-40(52)50(8)35-23-32(22-28(3)12-10-11-21-47(57)26-37(59-45(56)49-47)31(6)43-46(38,7)61-43)24-36(58-9)42(35)33-15-17-34(18-16-33)48-39(51)19-13-29(4)62-63-30(5)14-20-41(53)54/h10-12,15-18,23-24,27,29-31,37-38,43,57H,13-14,19-22,25-26H2,1-9H3,(H,48,51)(H,49,56)(H,53,54)/b11-10+,28-12+/t29?,30?,31-,37+,38+,43+,46+,47-/m1/s1
• InChIKey: CRGPJFMMXMGVSJ-MLQLWLOXSA-N
• XLogP: 8.45
• TPSA: 193.33 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 14
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	910.16
LogP ≤ 5	8.45
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[5-[4-[(1S,2R,3S,5S,6S,16E,18E,21R)-21-hydroxy-12-methoxy-2,5,9,16-tetramethyl-6-(2-methylpropanoyloxy)-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-11-yl]anilino]-5-oxopentan-2-yl]disulfanyl]pentanoic acid?

The IUPAC name of 4-[[5-[4-[(1S,2R,3S,5S,6S,16E,18E,21R)-21-hydroxy-12-methoxy-2,5,9,16-tetramethyl-6-(2-methylpropanoyloxy)-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-11-yl]anilino]-5-oxopentan-2-yl]disulfanyl]pentanoic acid (CID 134365160) is 4-[[5-[4-[(1S,2R,3S,5S,6S,16E,18E,21R)-21-hydroxy-12-methoxy-2,5,9,16-tetramethyl-6-(2-methylpropanoyloxy)-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-11-yl]anilino]-5-oxopentan-2-yl]disulfanyl]pentanoic acid.

What is the SMILES notation for 4-[[5-[4-[(1S,2R,3S,5S,6S,16E,18E,21R)-21-hydroxy-12-methoxy-2,5,9,16-tetramethyl-6-(2-methylpropanoyloxy)-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-11-yl]anilino]-5-oxopentan-2-yl]disulfanyl]pentanoic acid?

The canonical SMILES for 4-[[5-[4-[(1S,2R,3S,5S,6S,16E,18E,21R)-21-hydroxy-12-methoxy-2,5,9,16-tetramethyl-6-(2-methylpropanoyloxy)-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-11-yl]anilino]-5-oxopentan-2-yl]disulfanyl]pentanoic acid is COc1cc2cc(c1-c1ccc(NC(=O)CCC(C)SSC(C)CCC(=O)O)cc1)N(C)C(=O)C[C@H](OC(=O)C(C)C)[C@]1(C)O[C@H]1[C@H](C)[C@@H]1C[C@](O)(C/C=C/C=C(\C)C2)NC(=O)O1.

What is the InChIKey of 4-[[5-[4-[(1S,2R,3S,5S,6S,16E,18E,21R)-21-hydroxy-12-methoxy-2,5,9,16-tetramethyl-6-(2-methylpropanoyloxy)-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-11-yl]anilino]-5-oxopentan-2-yl]disulfanyl]pentanoic acid?

The InChIKey is CRGPJFMMXMGVSJ-MLQLWLOXSA-N. The full InChI is InChI=1S/C47H63N3O11S2/c1-27(2)44(55)60-38-25-40(52)50(8)35-23-32(22-28(3)12-10-11-21-47(57)26-37(59-45(56)49-47)31(6)43-46(38,7)61-43)24-36(58-9)42(35)33-15-17-34(18-16-33)48-39(51)19-13-29(4)62-63-30(5)14-20-41(53)54/h10-12,15-18,23-24,27,29-31,37-38,43,57H,13-14,19-22,25-26H2,1-9H3,(H,48,51)(H,49,56)(H,53,54)/b11-10+,28-12+/t29?,30?,31-,37+,38+,43+,46+,47-/m1/s1.

What are the key properties of 4-[[5-[4-[(1S,2R,3S,5S,6S,16E,18E,21R)-21-hydroxy-12-methoxy-2,5,9,16-tetramethyl-6-(2-methylpropanoyloxy)-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-11-yl]anilino]-5-oxopentan-2-yl]disulfanyl]pentanoic acid?

4-[[5-[4-[(1S,2R,3S,5S,6S,16E,18E,21R)-21-hydroxy-12-methoxy-2,5,9,16-tetramethyl-6-(2-methylpropanoyloxy)-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-11-yl]anilino]-5-oxopentan-2-yl]disulfanyl]pentanoic acid has a molecular weight of 910.16 g/mol, XLogP of 8.45, 14 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[5-[4-[(1S,2R,3S,5S,6S,16E,18E,21R)-21-hydroxy-12-methoxy-2,5,9,16-tetramethyl-6-(2-methylpropanoyloxy)-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-11-yl]anilino]-5-oxopentan-2-yl]disulfanyl]pentanoic acid is sourced from PubChem (CID 134365160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).