3-[9-[2-(2-aminopropan-2-yloxy)ethyl]-23-ethenyl-18-ethyl-4-hydroxy-9,19,24,28,33-pentamethyl-11-oxo-10-oxa-8-thia-5,14,30,31,32-pentazahexacyclo[25.2.1.112,15.117,20.122,25.02,13]tritriaconta-1(30),2(13),12(33),14,16,18,20,22,24,26-decaen-29-yl]propanoic acid

C43H56N6O6S — CID 155020305

About 3-[9-[2-(2-aminopropan-2-yloxy)ethyl]-23-ethenyl-18-ethyl-4-hydroxy-9,19,24,28,33-pentamethyl-11-oxo-10-oxa-8-thia-5,14,30,31,32-pentazahexacyclo[25.2.1.112,15.117,20.122,25.02,13]tritriaconta-1(30),2(13),12(33),14,16,18,20,22,24,26-decaen-29-yl]propanoic acid

3-[9-[2-(2-aminopropan-2-yloxy)ethyl]-23-ethenyl-18-ethyl-4-hydroxy-9,19,24,28,33-pentamethyl-11-oxo-10-oxa-8-thia-5,14,30,31,32-pentazahexacyclo[25.2.1.112,15.117,20.122,25.02,13]tritriaconta-1(30),2(13),12(33),14,16,18,20,22,24,26-decaen-29-yl]propanoic acid (PubChem CID 155020305) has the molecular formula C43H56N6O6S and a molecular weight of 785.02 g/mol. Its IUPAC name is 3-[9-[2-(2-aminopropan-2-yloxy)ethyl]-23-ethenyl-18-ethyl-4-hydroxy-9,19,24,28,33-pentamethyl-11-oxo-10-oxa-8-thia-5,14,30,31,32-pentazahexacyclo[25.2.1.112,15.117,20.122,25.02,13]tritriaconta-1(30),2(13),12(33),14,16,18,20,22,24,26-decaen-29-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[9-[2-(2-aminopropan-2-yloxy)ethyl]-23-ethenyl-18-ethyl-4-hydroxy-9,19,24,28,33-pentamethyl-11-oxo-10-oxa-8-thia-5,14,30,31,32-pentazahexacyclo[25.2.1.112,15.117,20.122,25.02,13]tritriaconta-1(30),2(13),12(33),14,16,18,20,22,24,26-decaen-29-yl]propanoic acid
• PubChem CID: 155020305
• Molecular Formula: C43H56N6O6S
• Molecular Weight: 785.02 g/mol
• Exact Mass: 784.40
• IUPAC Name: 3-[9-[2-(2-aminopropan-2-yloxy)ethyl]-23-ethenyl-18-ethyl-4-hydroxy-9,19,24,28,33-pentamethyl-11-oxo-10-oxa-8-thia-5,14,30,31,32-pentazahexacyclo[25.2.1.112,15.117,20.122,25.02,13]tritriaconta-1(30),2(13),12(33),14,16,18,20,22,24,26-decaen-29-yl]propanoic acid
• SMILES: C=Cc1c(C)c2cc3nc(c4c5nc(cc6[nH]c(cc1[nH]2)c(C)c6CC)C(C)=C5C(=O)OC(C)(CCOC(C)(C)N)SCCNC(O)C4)C(CCC(=O)O)C3C
• InChI: InChI=1S/C43H56N6O6S/c1-10-26-22(3)30-19-32-24(5)28(12-13-37(51)52)39(48-32)29-18-36(50)45-15-17-56-43(9,14-16-54-42(7,8)44)55-41(53)38-25(6)33(49-40(29)38)21-35-27(11-2)23(4)31(47-35)20-34(26)46-30/h10,19-21,24,28,36,45-47,50H,1,11-18,44H2,2-9H3,(H,51,52)/b30-19-,31-20+,32-19-,33-21-,34-20-,35-21+,39-29-,40-29-
• InChIKey: VWMOPYYARDNORB-SSTSYETBSA-N
• XLogP: 7.38
• TPSA: 188.47 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	785.02
LogP ≤ 5	7.38
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[9-[2-(2-aminopropan-2-yloxy)ethyl]-23-ethenyl-18-ethyl-4-hydroxy-9,19,24,28,33-pentamethyl-11-oxo-10-oxa-8-thia-5,14,30,31,32-pentazahexacyclo[25.2.1.112,15.117,20.122,25.02,13]tritriaconta-1(30),2(13),12(33),14,16,18,20,22,24,26-decaen-29-yl]propanoic acid?

The IUPAC name of 3-[9-[2-(2-aminopropan-2-yloxy)ethyl]-23-ethenyl-18-ethyl-4-hydroxy-9,19,24,28,33-pentamethyl-11-oxo-10-oxa-8-thia-5,14,30,31,32-pentazahexacyclo[25.2.1.112,15.117,20.122,25.02,13]tritriaconta-1(30),2(13),12(33),14,16,18,20,22,24,26-decaen-29-yl]propanoic acid (CID 155020305) is 3-[9-[2-(2-aminopropan-2-yloxy)ethyl]-23-ethenyl-18-ethyl-4-hydroxy-9,19,24,28,33-pentamethyl-11-oxo-10-oxa-8-thia-5,14,30,31,32-pentazahexacyclo[25.2.1.112,15.117,20.122,25.02,13]tritriaconta-1(30),2(13),12(33),14,16,18,20,22,24,26-decaen-29-yl]propanoic acid.

What is the SMILES notation for 3-[9-[2-(2-aminopropan-2-yloxy)ethyl]-23-ethenyl-18-ethyl-4-hydroxy-9,19,24,28,33-pentamethyl-11-oxo-10-oxa-8-thia-5,14,30,31,32-pentazahexacyclo[25.2.1.112,15.117,20.122,25.02,13]tritriaconta-1(30),2(13),12(33),14,16,18,20,22,24,26-decaen-29-yl]propanoic acid?

The canonical SMILES for 3-[9-[2-(2-aminopropan-2-yloxy)ethyl]-23-ethenyl-18-ethyl-4-hydroxy-9,19,24,28,33-pentamethyl-11-oxo-10-oxa-8-thia-5,14,30,31,32-pentazahexacyclo[25.2.1.112,15.117,20.122,25.02,13]tritriaconta-1(30),2(13),12(33),14,16,18,20,22,24,26-decaen-29-yl]propanoic acid is C=Cc1c(C)c2cc3nc(c4c5nc(cc6[nH]c(cc1[nH]2)c(C)c6CC)C(C)=C5C(=O)OC(C)(CCOC(C)(C)N)SCCNC(O)C4)C(CCC(=O)O)C3C.

What is the InChIKey of 3-[9-[2-(2-aminopropan-2-yloxy)ethyl]-23-ethenyl-18-ethyl-4-hydroxy-9,19,24,28,33-pentamethyl-11-oxo-10-oxa-8-thia-5,14,30,31,32-pentazahexacyclo[25.2.1.112,15.117,20.122,25.02,13]tritriaconta-1(30),2(13),12(33),14,16,18,20,22,24,26-decaen-29-yl]propanoic acid?

The InChIKey is VWMOPYYARDNORB-SSTSYETBSA-N. The full InChI is InChI=1S/C43H56N6O6S/c1-10-26-22(3)30-19-32-24(5)28(12-13-37(51)52)39(48-32)29-18-36(50)45-15-17-56-43(9,14-16-54-42(7,8)44)55-41(53)38-25(6)33(49-40(29)38)21-35-27(11-2)23(4)31(47-35)20-34(26)46-30/h10,19-21,24,28,36,45-47,50H,1,11-18,44H2,2-9H3,(H,51,52)/b30-19-,31-20+,32-19-,33-21-,34-20-,35-21+,39-29-,40-29-.

What are the key properties of 3-[9-[2-(2-aminopropan-2-yloxy)ethyl]-23-ethenyl-18-ethyl-4-hydroxy-9,19,24,28,33-pentamethyl-11-oxo-10-oxa-8-thia-5,14,30,31,32-pentazahexacyclo[25.2.1.112,15.117,20.122,25.02,13]tritriaconta-1(30),2(13),12(33),14,16,18,20,22,24,26-decaen-29-yl]propanoic acid?

3-[9-[2-(2-aminopropan-2-yloxy)ethyl]-23-ethenyl-18-ethyl-4-hydroxy-9,19,24,28,33-pentamethyl-11-oxo-10-oxa-8-thia-5,14,30,31,32-pentazahexacyclo[25.2.1.112,15.117,20.122,25.02,13]tritriaconta-1(30),2(13),12(33),14,16,18,20,22,24,26-decaen-29-yl]propanoic acid has a molecular weight of 785.02 g/mol, XLogP of 7.38, 9 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[9-[2-(2-aminopropan-2-yloxy)ethyl]-23-ethenyl-18-ethyl-4-hydroxy-9,19,24,28,33-pentamethyl-11-oxo-10-oxa-8-thia-5,14,30,31,32-pentazahexacyclo[25.2.1.112,15.117,20.122,25.02,13]tritriaconta-1(30),2(13),12(33),14,16,18,20,22,24,26-decaen-29-yl]propanoic acid is sourced from PubChem (CID 155020305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).