(1R,9S,12S,13R,14E,17R,18E,21S,23S,24R,25S,27R)-1-hydroxy-12-[(E)-1-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]prop-1-en-2-yl]-23,25-dimethoxy-13,19,21,27-tetramethyl-17-prop-2-enyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacosa-14,18-diene-2,3,10,16-tetrone

C44H67NO11 — CID 72941634

About (1R,9S,12S,13R,14E,17R,18E,21S,23S,24R,25S,27R)-1-hydroxy-12-[(E)-1-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]prop-1-en-2-yl]-23,25-dimethoxy-13,19,21,27-tetramethyl-17-prop-2-enyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacosa-14,18-diene-2,3,10,16-tetrone

(1R,9S,12S,13R,14E,17R,18E,21S,23S,24R,25S,27R)-1-hydroxy-12-[(E)-1-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]prop-1-en-2-yl]-23,25-dimethoxy-13,19,21,27-tetramethyl-17-prop-2-enyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacosa-14,18-diene-2,3,10,16-tetrone (PubChem CID 72941634) has the molecular formula C44H67NO11 and a molecular weight of 786.02 g/mol. Its IUPAC name is (1R,9S,12S,13R,14E,17R,18E,21S,23S,24R,25S,27R)-1-hydroxy-12-[(E)-1-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]prop-1-en-2-yl]-23,25-dimethoxy-13,19,21,27-tetramethyl-17-prop-2-enyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacosa-14,18-diene-2,3,10,16-tetrone.

Molecular Properties

• Compound Name: (1R,9S,12S,13R,14E,17R,18E,21S,23S,24R,25S,27R)-1-hydroxy-12-[(E)-1-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]prop-1-en-2-yl]-23,25-dimethoxy-13,19,21,27-tetramethyl-17-prop-2-enyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacosa-14,18-diene-2,3,10,16-tetrone
• PubChem CID: 72941634
• Molecular Formula: C44H67NO11
• Molecular Weight: 786.02 g/mol
• Exact Mass: 785.47
• IUPAC Name: (1R,9S,12S,13R,14E,17R,18E,21S,23S,24R,25S,27R)-1-hydroxy-12-[(E)-1-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]prop-1-en-2-yl]-23,25-dimethoxy-13,19,21,27-tetramethyl-17-prop-2-enyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacosa-14,18-diene-2,3,10,16-tetrone
• SMILES: C=CC[C@@H]1/C=C(\C)C[C@H](C)C[C@H](OC)[C@H]2O[C@@](O)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@H](/C(C)=C/[C@@H]3CC[C@@H](O)[C@H](OC)C3)[C@H](C)/C=C/C1=O)[C@H](C)C[C@@H]2OC
• InChI: InChI=1S/C44H67NO11/c1-10-13-32-21-26(2)20-27(3)22-37(53-8)40-38(54-9)24-30(6)44(51,56-40)41(48)42(49)45-19-12-11-14-33(45)43(50)55-39(28(4)15-17-34(32)46)29(5)23-31-16-18-35(47)36(25-31)52-7/h10,15,17,21,23,27-28,30-33,35-40,47,51H,1,11-14,16,18-20,22,24-25H2,2-9H3/b17-15+,26-21+,29-23+/t27-,28+,30+,31-,32+,33-,35+,36+,37-,38-,39-,40+,44+/m0/s1
• InChIKey: PLHJNIVKYISEQW-ADGUVUBISA-N
• XLogP: 5.44
• TPSA: 158.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	786.02
LogP ≤ 5	5.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1R,9S,12S,13R,14E,17R,18E,21S,23S,24R,25S,27R)-1-hydroxy-12-[(E)-1-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]prop-1-en-2-yl]-23,25-dimethoxy-13,19,21,27-tetramethyl-17-prop-2-enyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacosa-14,18-diene-2,3,10,16-tetrone?

The IUPAC name of (1R,9S,12S,13R,14E,17R,18E,21S,23S,24R,25S,27R)-1-hydroxy-12-[(E)-1-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]prop-1-en-2-yl]-23,25-dimethoxy-13,19,21,27-tetramethyl-17-prop-2-enyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacosa-14,18-diene-2,3,10,16-tetrone (CID 72941634) is (1R,9S,12S,13R,14E,17R,18E,21S,23S,24R,25S,27R)-1-hydroxy-12-[(E)-1-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]prop-1-en-2-yl]-23,25-dimethoxy-13,19,21,27-tetramethyl-17-prop-2-enyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacosa-14,18-diene-2,3,10,16-tetrone.

What is the SMILES notation for (1R,9S,12S,13R,14E,17R,18E,21S,23S,24R,25S,27R)-1-hydroxy-12-[(E)-1-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]prop-1-en-2-yl]-23,25-dimethoxy-13,19,21,27-tetramethyl-17-prop-2-enyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacosa-14,18-diene-2,3,10,16-tetrone?

The canonical SMILES for (1R,9S,12S,13R,14E,17R,18E,21S,23S,24R,25S,27R)-1-hydroxy-12-[(E)-1-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]prop-1-en-2-yl]-23,25-dimethoxy-13,19,21,27-tetramethyl-17-prop-2-enyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacosa-14,18-diene-2,3,10,16-tetrone is C=CC[C@@H]1/C=C(\C)C[C@H](C)C[C@H](OC)[C@H]2O[C@@](O)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@H](/C(C)=C/[C@@H]3CC[C@@H](O)[C@H](OC)C3)[C@H](C)/C=C/C1=O)[C@H](C)C[C@@H]2OC.

What is the InChIKey of (1R,9S,12S,13R,14E,17R,18E,21S,23S,24R,25S,27R)-1-hydroxy-12-[(E)-1-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]prop-1-en-2-yl]-23,25-dimethoxy-13,19,21,27-tetramethyl-17-prop-2-enyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacosa-14,18-diene-2,3,10,16-tetrone?

The InChIKey is PLHJNIVKYISEQW-ADGUVUBISA-N. The full InChI is InChI=1S/C44H67NO11/c1-10-13-32-21-26(2)20-27(3)22-37(53-8)40-38(54-9)24-30(6)44(51,56-40)41(48)42(49)45-19-12-11-14-33(45)43(50)55-39(28(4)15-17-34(32)46)29(5)23-31-16-18-35(47)36(25-31)52-7/h10,15,17,21,23,27-28,30-33,35-40,47,51H,1,11-14,16,18-20,22,24-25H2,2-9H3/b17-15+,26-21+,29-23+/t27-,28+,30+,31-,32+,33-,35+,36+,37-,38-,39-,40+,44+/m0/s1.

What are the key properties of (1R,9S,12S,13R,14E,17R,18E,21S,23S,24R,25S,27R)-1-hydroxy-12-[(E)-1-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]prop-1-en-2-yl]-23,25-dimethoxy-13,19,21,27-tetramethyl-17-prop-2-enyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacosa-14,18-diene-2,3,10,16-tetrone?

(1R,9S,12S,13R,14E,17R,18E,21S,23S,24R,25S,27R)-1-hydroxy-12-[(E)-1-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]prop-1-en-2-yl]-23,25-dimethoxy-13,19,21,27-tetramethyl-17-prop-2-enyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacosa-14,18-diene-2,3,10,16-tetrone has a molecular weight of 786.02 g/mol, XLogP of 5.44, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,9S,12S,13R,14E,17R,18E,21S,23S,24R,25S,27R)-1-hydroxy-12-[(E)-1-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]prop-1-en-2-yl]-23,25-dimethoxy-13,19,21,27-tetramethyl-17-prop-2-enyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacosa-14,18-diene-2,3,10,16-tetrone is sourced from PubChem (CID 72941634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).