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

C43H69NO10 — CID 59094794

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

(1R,12S,13R,14S,17R,18E,21R,23S,24S,27R)-17,23-diethyl-1,14-dihydroxy-12-[(E)-1-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]prop-1-en-2-yl]-13,19,21,27-tetramethyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-ene-2,3,10,16-tetrone (PubChem CID 59094794) has the molecular formula C43H69NO10 and a molecular weight of 760.02 g/mol. Its IUPAC name is (1R,12S,13R,14S,17R,18E,21R,23S,24S,27R)-17,23-diethyl-1,14-dihydroxy-12-[(E)-1-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]prop-1-en-2-yl]-13,19,21,27-tetramethyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-ene-2,3,10,16-tetrone.

Molecular Properties

• Compound Name: (1R,12S,13R,14S,17R,18E,21R,23S,24S,27R)-17,23-diethyl-1,14-dihydroxy-12-[(E)-1-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]prop-1-en-2-yl]-13,19,21,27-tetramethyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-ene-2,3,10,16-tetrone
• PubChem CID: 59094794
• Molecular Formula: C43H69NO10
• Molecular Weight: 760.02 g/mol
• Exact Mass: 759.49
• IUPAC Name: (1R,12S,13R,14S,17R,18E,21R,23S,24S,27R)-17,23-diethyl-1,14-dihydroxy-12-[(E)-1-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]prop-1-en-2-yl]-13,19,21,27-tetramethyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-ene-2,3,10,16-tetrone
• SMILES: CC[C@H]1C[C@@H](C)C/C(C)=C/[C@@H](CC)C(=O)C[C@H](O)[C@@H](C)[C@@H](/C(C)=C/[C@@H]2CC[C@@H](O)[C@H](OC)C2)OC(=O)C2CCCCN2C(=O)C(=O)[C@]2(O)O[C@H]1CC[C@H]2C
• InChI: InChI=1S/C43H69NO10/c1-9-31-20-25(3)19-26(4)21-32(10-2)37-17-14-28(6)43(51,54-37)40(48)41(49)44-18-12-11-13-33(44)42(50)53-39(29(7)35(46)24-36(31)47)27(5)22-30-15-16-34(45)38(23-30)52-8/h20,22,26,28-35,37-39,45-46,51H,9-19,21,23-24H2,1-8H3/b25-20+,27-22+/t26-,28+,29+,30-,31+,32-,33?,34+,35-,37-,38+,39+,43+/m0/s1
• InChIKey: DMERMZQELMOUNJ-GGPRKHPTSA-N
• XLogP: 5.86
• TPSA: 159.90 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	760.02
LogP ≤ 5	5.86
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

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,12S,13R,14S,17R,18E,21R,23S,24S,27R)-17,23-diethyl-1,14-dihydroxy-12-[(E)-1-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]prop-1-en-2-yl]-13,19,21,27-tetramethyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-ene-2,3,10,16-tetrone?

The IUPAC name of (1R,12S,13R,14S,17R,18E,21R,23S,24S,27R)-17,23-diethyl-1,14-dihydroxy-12-[(E)-1-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]prop-1-en-2-yl]-13,19,21,27-tetramethyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-ene-2,3,10,16-tetrone (CID 59094794) is (1R,12S,13R,14S,17R,18E,21R,23S,24S,27R)-17,23-diethyl-1,14-dihydroxy-12-[(E)-1-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]prop-1-en-2-yl]-13,19,21,27-tetramethyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-ene-2,3,10,16-tetrone.

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

The canonical SMILES for (1R,12S,13R,14S,17R,18E,21R,23S,24S,27R)-17,23-diethyl-1,14-dihydroxy-12-[(E)-1-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]prop-1-en-2-yl]-13,19,21,27-tetramethyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-ene-2,3,10,16-tetrone is CC[C@H]1C[C@@H](C)C/C(C)=C/[C@@H](CC)C(=O)C[C@H](O)[C@@H](C)[C@@H](/C(C)=C/[C@@H]2CC[C@@H](O)[C@H](OC)C2)OC(=O)C2CCCCN2C(=O)C(=O)[C@]2(O)O[C@H]1CC[C@H]2C.

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

The InChIKey is DMERMZQELMOUNJ-GGPRKHPTSA-N. The full InChI is InChI=1S/C43H69NO10/c1-9-31-20-25(3)19-26(4)21-32(10-2)37-17-14-28(6)43(51,54-37)40(48)41(49)44-18-12-11-13-33(44)42(50)53-39(29(7)35(46)24-36(31)47)27(5)22-30-15-16-34(45)38(23-30)52-8/h20,22,26,28-35,37-39,45-46,51H,9-19,21,23-24H2,1-8H3/b25-20+,27-22+/t26-,28+,29+,30-,31+,32-,33?,34+,35-,37-,38+,39+,43+/m0/s1.

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

(1R,12S,13R,14S,17R,18E,21R,23S,24S,27R)-17,23-diethyl-1,14-dihydroxy-12-[(E)-1-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]prop-1-en-2-yl]-13,19,21,27-tetramethyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-ene-2,3,10,16-tetrone has a molecular weight of 760.02 g/mol, XLogP of 5.86, 5 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,12S,13R,14S,17R,18E,21R,23S,24S,27R)-17,23-diethyl-1,14-dihydroxy-12-[(E)-1-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]prop-1-en-2-yl]-13,19,21,27-tetramethyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-ene-2,3,10,16-tetrone is sourced from PubChem (CID 59094794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).