(1S,4R,7S,10S,13S,16S)-25-(dihydroxyamino)-24-hydroxy-10-[(4-methoxyphenyl)methyl]-4,7,9,13,15,29-hexamethyl-22-oxa-3,6,9,12,15,29-hexazatetracyclo[14.12.2.218,21.123,27]tritriaconta-18,20,23(31),24,26,32-hexaene-2,5,8,11,14,30-hexone

C40H49N7O11 — CID 163126306

About (1S,4R,7S,10S,13S,16S)-25-(dihydroxyamino)-24-hydroxy-10-[(4-methoxyphenyl)methyl]-4,7,9,13,15,29-hexamethyl-22-oxa-3,6,9,12,15,29-hexazatetracyclo[14.12.2.218,21.123,27]tritriaconta-18,20,23(31),24,26,32-hexaene-2,5,8,11,14,30-hexone

(1S,4R,7S,10S,13S,16S)-25-(dihydroxyamino)-24-hydroxy-10-[(4-methoxyphenyl)methyl]-4,7,9,13,15,29-hexamethyl-22-oxa-3,6,9,12,15,29-hexazatetracyclo[14.12.2.218,21.123,27]tritriaconta-18,20,23(31),24,26,32-hexaene-2,5,8,11,14,30-hexone (PubChem CID 163126306) has the molecular formula C40H49N7O11 and a molecular weight of 803.87 g/mol. Its IUPAC name is (1S,4R,7S,10S,13S,16S)-25-(dihydroxyamino)-24-hydroxy-10-[(4-methoxyphenyl)methyl]-4,7,9,13,15,29-hexamethyl-22-oxa-3,6,9,12,15,29-hexazatetracyclo[14.12.2.218,21.123,27]tritriaconta-18,20,23(31),24,26,32-hexaene-2,5,8,11,14,30-hexone.

Molecular Properties

• Compound Name: (1S,4R,7S,10S,13S,16S)-25-(dihydroxyamino)-24-hydroxy-10-[(4-methoxyphenyl)methyl]-4,7,9,13,15,29-hexamethyl-22-oxa-3,6,9,12,15,29-hexazatetracyclo[14.12.2.218,21.123,27]tritriaconta-18,20,23(31),24,26,32-hexaene-2,5,8,11,14,30-hexone
• PubChem CID: 163126306
• Molecular Formula: C40H49N7O11
• Molecular Weight: 803.87 g/mol
• Exact Mass: 803.35
• IUPAC Name: (1S,4R,7S,10S,13S,16S)-25-(dihydroxyamino)-24-hydroxy-10-[(4-methoxyphenyl)methyl]-4,7,9,13,15,29-hexamethyl-22-oxa-3,6,9,12,15,29-hexazatetracyclo[14.12.2.218,21.123,27]tritriaconta-18,20,23(31),24,26,32-hexaene-2,5,8,11,14,30-hexone
• SMILES: COc1ccc(C[C@H]2C(=O)N[C@@H](C)C(=O)N(C)[C@H]3Cc4ccc(cc4)Oc4cc(cc(N(O)O)c4O)C[C@@H](C(=O)N[C@H](C)C(=O)N[C@@H](C)C(=O)N2C)N(C)C3=O)cc1
• InChI: InChI=1S/C40H49N7O11/c1-21-35(49)42-22(2)38(52)44(4)30(16-24-8-12-27(57-7)13-9-24)37(51)43-23(3)39(53)46(6)32-17-25-10-14-28(15-11-25)58-33-20-26(18-29(34(33)48)47(55)56)19-31(36(50)41-21)45(5)40(32)54/h8-15,18,20-23,30-32,48,55-56H,16-17,19H2,1-7H3,(H,41,50)(H,42,49)(H,43,51)/t21-,22+,23+,30+,31+,32+/m1/s1
• InChIKey: DKTKSZHZAYQXTD-MEGZMBDLSA-N
• XLogP: 1.13
• TPSA: 230.62 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 4
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	803.87
LogP ≤ 5	1.13
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1S,4R,7S,10S,13S,16S)-25-(dihydroxyamino)-24-hydroxy-10-[(4-methoxyphenyl)methyl]-4,7,9,13,15,29-hexamethyl-22-oxa-3,6,9,12,15,29-hexazatetracyclo[14.12.2.218,21.123,27]tritriaconta-18,20,23(31),24,26,32-hexaene-2,5,8,11,14,30-hexone?

The IUPAC name of (1S,4R,7S,10S,13S,16S)-25-(dihydroxyamino)-24-hydroxy-10-[(4-methoxyphenyl)methyl]-4,7,9,13,15,29-hexamethyl-22-oxa-3,6,9,12,15,29-hexazatetracyclo[14.12.2.218,21.123,27]tritriaconta-18,20,23(31),24,26,32-hexaene-2,5,8,11,14,30-hexone (CID 163126306) is (1S,4R,7S,10S,13S,16S)-25-(dihydroxyamino)-24-hydroxy-10-[(4-methoxyphenyl)methyl]-4,7,9,13,15,29-hexamethyl-22-oxa-3,6,9,12,15,29-hexazatetracyclo[14.12.2.218,21.123,27]tritriaconta-18,20,23(31),24,26,32-hexaene-2,5,8,11,14,30-hexone.

What is the SMILES notation for (1S,4R,7S,10S,13S,16S)-25-(dihydroxyamino)-24-hydroxy-10-[(4-methoxyphenyl)methyl]-4,7,9,13,15,29-hexamethyl-22-oxa-3,6,9,12,15,29-hexazatetracyclo[14.12.2.218,21.123,27]tritriaconta-18,20,23(31),24,26,32-hexaene-2,5,8,11,14,30-hexone?

The canonical SMILES for (1S,4R,7S,10S,13S,16S)-25-(dihydroxyamino)-24-hydroxy-10-[(4-methoxyphenyl)methyl]-4,7,9,13,15,29-hexamethyl-22-oxa-3,6,9,12,15,29-hexazatetracyclo[14.12.2.218,21.123,27]tritriaconta-18,20,23(31),24,26,32-hexaene-2,5,8,11,14,30-hexone is COc1ccc(C[C@H]2C(=O)N[C@@H](C)C(=O)N(C)[C@H]3Cc4ccc(cc4)Oc4cc(cc(N(O)O)c4O)C[C@@H](C(=O)N[C@H](C)C(=O)N[C@@H](C)C(=O)N2C)N(C)C3=O)cc1.

What is the InChIKey of (1S,4R,7S,10S,13S,16S)-25-(dihydroxyamino)-24-hydroxy-10-[(4-methoxyphenyl)methyl]-4,7,9,13,15,29-hexamethyl-22-oxa-3,6,9,12,15,29-hexazatetracyclo[14.12.2.218,21.123,27]tritriaconta-18,20,23(31),24,26,32-hexaene-2,5,8,11,14,30-hexone?

The InChIKey is DKTKSZHZAYQXTD-MEGZMBDLSA-N. The full InChI is InChI=1S/C40H49N7O11/c1-21-35(49)42-22(2)38(52)44(4)30(16-24-8-12-27(57-7)13-9-24)37(51)43-23(3)39(53)46(6)32-17-25-10-14-28(15-11-25)58-33-20-26(18-29(34(33)48)47(55)56)19-31(36(50)41-21)45(5)40(32)54/h8-15,18,20-23,30-32,48,55-56H,16-17,19H2,1-7H3,(H,41,50)(H,42,49)(H,43,51)/t21-,22+,23+,30+,31+,32+/m1/s1.

What are the key properties of (1S,4R,7S,10S,13S,16S)-25-(dihydroxyamino)-24-hydroxy-10-[(4-methoxyphenyl)methyl]-4,7,9,13,15,29-hexamethyl-22-oxa-3,6,9,12,15,29-hexazatetracyclo[14.12.2.218,21.123,27]tritriaconta-18,20,23(31),24,26,32-hexaene-2,5,8,11,14,30-hexone?

(1S,4R,7S,10S,13S,16S)-25-(dihydroxyamino)-24-hydroxy-10-[(4-methoxyphenyl)methyl]-4,7,9,13,15,29-hexamethyl-22-oxa-3,6,9,12,15,29-hexazatetracyclo[14.12.2.218,21.123,27]tritriaconta-18,20,23(31),24,26,32-hexaene-2,5,8,11,14,30-hexone has a molecular weight of 803.87 g/mol, XLogP of 1.13, 4 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,4R,7S,10S,13S,16S)-25-(dihydroxyamino)-24-hydroxy-10-[(4-methoxyphenyl)methyl]-4,7,9,13,15,29-hexamethyl-22-oxa-3,6,9,12,15,29-hexazatetracyclo[14.12.2.218,21.123,27]tritriaconta-18,20,23(31),24,26,32-hexaene-2,5,8,11,14,30-hexone is sourced from PubChem (CID 163126306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).