(1R,9S,13R,14S,17S,18E,21S,23S,24S,25S,27R)-1,2,14-trihydroxy-12-[(E)-1-[(1S,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]octacos-18-ene-3,10,16-trione

C44H71NO12 — CID 162889544

About (1R,9S,13R,14S,17S,18E,21S,23S,24S,25S,27R)-1,2,14-trihydroxy-12-[(E)-1-[(1S,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]octacos-18-ene-3,10,16-trione

(1R,9S,13R,14S,17S,18E,21S,23S,24S,25S,27R)-1,2,14-trihydroxy-12-[(E)-1-[(1S,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]octacos-18-ene-3,10,16-trione (PubChem CID 162889544) has the molecular formula C44H71NO12 and a molecular weight of 806.05 g/mol. Its IUPAC name is (1R,9S,13R,14S,17S,18E,21S,23S,24S,25S,27R)-1,2,14-trihydroxy-12-[(E)-1-[(1S,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]octacos-18-ene-3,10,16-trione.

Molecular Properties

• Compound Name: (1R,9S,13R,14S,17S,18E,21S,23S,24S,25S,27R)-1,2,14-trihydroxy-12-[(E)-1-[(1S,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]octacos-18-ene-3,10,16-trione
• PubChem CID: 162889544
• Molecular Formula: C44H71NO12
• Molecular Weight: 806.05 g/mol
• Exact Mass: 805.50
• IUPAC Name: (1R,9S,13R,14S,17S,18E,21S,23S,24S,25S,27R)-1,2,14-trihydroxy-12-[(E)-1-[(1S,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]octacos-18-ene-3,10,16-trione
• 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)OC(/C(C)=C/[C@H]3CC[C@@H](O)C(OC)C3)[C@H](C)[C@@H](O)CC1=O)[C@H](C)C[C@@H]2OC
• InChI: InChI=1S/C44H71NO12/c1-10-13-31-19-25(2)18-26(3)20-37(54-8)40-38(55-9)22-28(5)44(52,57-40)41(49)42(50)45-17-12-11-14-32(45)43(51)56-39(29(6)34(47)24-35(31)48)27(4)21-30-15-16-33(46)36(23-30)53-7/h10,19,21,26,28-34,36-41,46-47,49,52H,1,11-18,20,22-24H2,2-9H3/b25-19+,27-21+/t26-,28+,29+,30+,31-,32-,33+,34-,36?,37-,38-,39?,40-,41?,44+/m0/s1
• InChIKey: DWPUUOUKZRAQHX-FZYJJGNCSA-N
• XLogP: 4.43
• TPSA: 181.52 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	806.05
LogP ≤ 5	4.43
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1R,9S,13R,14S,17S,18E,21S,23S,24S,25S,27R)-1,2,14-trihydroxy-12-[(E)-1-[(1S,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]octacos-18-ene-3,10,16-trione?

The IUPAC name of (1R,9S,13R,14S,17S,18E,21S,23S,24S,25S,27R)-1,2,14-trihydroxy-12-[(E)-1-[(1S,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]octacos-18-ene-3,10,16-trione (CID 162889544) is (1R,9S,13R,14S,17S,18E,21S,23S,24S,25S,27R)-1,2,14-trihydroxy-12-[(E)-1-[(1S,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]octacos-18-ene-3,10,16-trione.

What is the SMILES notation for (1R,9S,13R,14S,17S,18E,21S,23S,24S,25S,27R)-1,2,14-trihydroxy-12-[(E)-1-[(1S,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]octacos-18-ene-3,10,16-trione?

The canonical SMILES for (1R,9S,13R,14S,17S,18E,21S,23S,24S,25S,27R)-1,2,14-trihydroxy-12-[(E)-1-[(1S,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]octacos-18-ene-3,10,16-trione 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)OC(/C(C)=C/[C@H]3CC[C@@H](O)C(OC)C3)[C@H](C)[C@@H](O)CC1=O)[C@H](C)C[C@@H]2OC.

What is the InChIKey of (1R,9S,13R,14S,17S,18E,21S,23S,24S,25S,27R)-1,2,14-trihydroxy-12-[(E)-1-[(1S,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]octacos-18-ene-3,10,16-trione?

The InChIKey is DWPUUOUKZRAQHX-FZYJJGNCSA-N. The full InChI is InChI=1S/C44H71NO12/c1-10-13-31-19-25(2)18-26(3)20-37(54-8)40-38(55-9)22-28(5)44(52,57-40)41(49)42(50)45-17-12-11-14-32(45)43(51)56-39(29(6)34(47)24-35(31)48)27(4)21-30-15-16-33(46)36(23-30)53-7/h10,19,21,26,28-34,36-41,46-47,49,52H,1,11-18,20,22-24H2,2-9H3/b25-19+,27-21+/t26-,28+,29+,30+,31-,32-,33+,34-,36?,37-,38-,39?,40-,41?,44+/m0/s1.

What are the key properties of (1R,9S,13R,14S,17S,18E,21S,23S,24S,25S,27R)-1,2,14-trihydroxy-12-[(E)-1-[(1S,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]octacos-18-ene-3,10,16-trione?

(1R,9S,13R,14S,17S,18E,21S,23S,24S,25S,27R)-1,2,14-trihydroxy-12-[(E)-1-[(1S,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]octacos-18-ene-3,10,16-trione has a molecular weight of 806.05 g/mol, XLogP of 4.43, 7 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,9S,13R,14S,17S,18E,21S,23S,24S,25S,27R)-1,2,14-trihydroxy-12-[(E)-1-[(1S,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]octacos-18-ene-3,10,16-trione is sourced from PubChem (CID 162889544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).