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

C43H71NO12 — CID 90278677

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

(1R,2R,9S,12S,13S,14S,17R,18E,21S,23S,24R,25S,27R)-17-ethyl-1,2,14-trihydroxy-12-[(E)-1-[(3R,4R)-4-hydroxy-3-methoxycyclohexyl]prop-1-en-2-yl]-23,25-dimethoxy-13,19,21,27-tetramethyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-ene-3,10,16-trione (PubChem CID 90278677) has the molecular formula C43H71NO12 and a molecular weight of 794.04 g/mol. Its IUPAC name is (1R,2R,9S,12S,13S,14S,17R,18E,21S,23S,24R,25S,27R)-17-ethyl-1,2,14-trihydroxy-12-[(E)-1-[(3R,4R)-4-hydroxy-3-methoxycyclohexyl]prop-1-en-2-yl]-23,25-dimethoxy-13,19,21,27-tetramethyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-ene-3,10,16-trione.

Molecular Properties

• Compound Name: (1R,2R,9S,12S,13S,14S,17R,18E,21S,23S,24R,25S,27R)-17-ethyl-1,2,14-trihydroxy-12-[(E)-1-[(3R,4R)-4-hydroxy-3-methoxycyclohexyl]prop-1-en-2-yl]-23,25-dimethoxy-13,19,21,27-tetramethyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-ene-3,10,16-trione
• PubChem CID: 90278677
• Molecular Formula: C43H71NO12
• Molecular Weight: 794.04 g/mol
• Exact Mass: 793.50
• IUPAC Name: (1R,2R,9S,12S,13S,14S,17R,18E,21S,23S,24R,25S,27R)-17-ethyl-1,2,14-trihydroxy-12-[(E)-1-[(3R,4R)-4-hydroxy-3-methoxycyclohexyl]prop-1-en-2-yl]-23,25-dimethoxy-13,19,21,27-tetramethyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-ene-3,10,16-trione
• SMILES: CC[C@@H]1/C=C(\C)C[C@H](C)C[C@H](OC)[C@H]2O[C@](O)([C@H](C)C[C@@H]2OC)[C@@H](O)C(=O)N2CCCC[C@H]2C(=O)O[C@H](/C(C)=C/C2CC[C@@H](O)[C@H](OC)C2)[C@@H](C)[C@@H](O)CC1=O
• InChI: InChI=1S/C43H71NO12/c1-10-30-18-24(2)17-25(3)19-36(53-8)39-37(54-9)21-27(5)43(51,56-39)40(48)41(49)44-16-12-11-13-31(44)42(50)55-38(28(6)33(46)23-34(30)47)26(4)20-29-14-15-32(45)35(22-29)52-7/h18,20,25,27-33,35-40,45-46,48,51H,10-17,19,21-23H2,1-9H3/b24-18+,26-20+/t25-,27+,28-,29?,30+,31-,32+,33-,35+,36-,37-,38+,39+,40-,43+/m0/s1
• InChIKey: WAFAJBJQYVARKH-RDHABXAASA-N
• XLogP: 4.26
• TPSA: 181.52 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	794.04
LogP ≤ 5	4.26
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,2R,9S,12S,13S,14S,17R,18E,21S,23S,24R,25S,27R)-17-ethyl-1,2,14-trihydroxy-12-[(E)-1-[(3R,4R)-4-hydroxy-3-methoxycyclohexyl]prop-1-en-2-yl]-23,25-dimethoxy-13,19,21,27-tetramethyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-ene-3,10,16-trione?

The IUPAC name of (1R,2R,9S,12S,13S,14S,17R,18E,21S,23S,24R,25S,27R)-17-ethyl-1,2,14-trihydroxy-12-[(E)-1-[(3R,4R)-4-hydroxy-3-methoxycyclohexyl]prop-1-en-2-yl]-23,25-dimethoxy-13,19,21,27-tetramethyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-ene-3,10,16-trione (CID 90278677) is (1R,2R,9S,12S,13S,14S,17R,18E,21S,23S,24R,25S,27R)-17-ethyl-1,2,14-trihydroxy-12-[(E)-1-[(3R,4R)-4-hydroxy-3-methoxycyclohexyl]prop-1-en-2-yl]-23,25-dimethoxy-13,19,21,27-tetramethyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-ene-3,10,16-trione.

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

The canonical SMILES for (1R,2R,9S,12S,13S,14S,17R,18E,21S,23S,24R,25S,27R)-17-ethyl-1,2,14-trihydroxy-12-[(E)-1-[(3R,4R)-4-hydroxy-3-methoxycyclohexyl]prop-1-en-2-yl]-23,25-dimethoxy-13,19,21,27-tetramethyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-ene-3,10,16-trione is CC[C@@H]1/C=C(\C)C[C@H](C)C[C@H](OC)[C@H]2O[C@](O)([C@H](C)C[C@@H]2OC)[C@@H](O)C(=O)N2CCCC[C@H]2C(=O)O[C@H](/C(C)=C/C2CC[C@@H](O)[C@H](OC)C2)[C@@H](C)[C@@H](O)CC1=O.

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

The InChIKey is WAFAJBJQYVARKH-RDHABXAASA-N. The full InChI is InChI=1S/C43H71NO12/c1-10-30-18-24(2)17-25(3)19-36(53-8)39-37(54-9)21-27(5)43(51,56-39)40(48)41(49)44-16-12-11-13-31(44)42(50)55-38(28(6)33(46)23-34(30)47)26(4)20-29-14-15-32(45)35(22-29)52-7/h18,20,25,27-33,35-40,45-46,48,51H,10-17,19,21-23H2,1-9H3/b24-18+,26-20+/t25-,27+,28-,29?,30+,31-,32+,33-,35+,36-,37-,38+,39+,40-,43+/m0/s1.

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

(1R,2R,9S,12S,13S,14S,17R,18E,21S,23S,24R,25S,27R)-17-ethyl-1,2,14-trihydroxy-12-[(E)-1-[(3R,4R)-4-hydroxy-3-methoxycyclohexyl]prop-1-en-2-yl]-23,25-dimethoxy-13,19,21,27-tetramethyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-ene-3,10,16-trione has a molecular weight of 794.04 g/mol, XLogP of 4.26, 6 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2R,9S,12S,13S,14S,17R,18E,21S,23S,24R,25S,27R)-17-ethyl-1,2,14-trihydroxy-12-[(E)-1-[(3R,4R)-4-hydroxy-3-methoxycyclohexyl]prop-1-en-2-yl]-23,25-dimethoxy-13,19,21,27-tetramethyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-ene-3,10,16-trione is sourced from PubChem (CID 90278677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).