(1R,9S,12R,13R,14R,16S,17R,22S,24S,25R,26S,28R)-17-ethyl-1,14,16-trihydroxy-12-[(E)-1-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]prop-1-en-2-yl]-24,26-dimethoxy-13,20,22,28-tetramethyl-11,19,29-trioxa-4-azatetracyclo[23.3.1.04,9.018,20]nonacosane-2,3,10-trione

C43H71NO13 — CID 21456559

About (1R,9S,12R,13R,14R,16S,17R,22S,24S,25R,26S,28R)-17-ethyl-1,14,16-trihydroxy-12-[(E)-1-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]prop-1-en-2-yl]-24,26-dimethoxy-13,20,22,28-tetramethyl-11,19,29-trioxa-4-azatetracyclo[23.3.1.04,9.018,20]nonacosane-2,3,10-trione

(1R,9S,12R,13R,14R,16S,17R,22S,24S,25R,26S,28R)-17-ethyl-1,14,16-trihydroxy-12-[(E)-1-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]prop-1-en-2-yl]-24,26-dimethoxy-13,20,22,28-tetramethyl-11,19,29-trioxa-4-azatetracyclo[23.3.1.04,9.018,20]nonacosane-2,3,10-trione (PubChem CID 21456559) has the molecular formula C43H71NO13 and a molecular weight of 810.03 g/mol. Its IUPAC name is (1R,9S,12R,13R,14R,16S,17R,22S,24S,25R,26S,28R)-17-ethyl-1,14,16-trihydroxy-12-[(E)-1-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]prop-1-en-2-yl]-24,26-dimethoxy-13,20,22,28-tetramethyl-11,19,29-trioxa-4-azatetracyclo[23.3.1.04,9.018,20]nonacosane-2,3,10-trione.

Molecular Properties

• Compound Name: (1R,9S,12R,13R,14R,16S,17R,22S,24S,25R,26S,28R)-17-ethyl-1,14,16-trihydroxy-12-[(E)-1-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]prop-1-en-2-yl]-24,26-dimethoxy-13,20,22,28-tetramethyl-11,19,29-trioxa-4-azatetracyclo[23.3.1.04,9.018,20]nonacosane-2,3,10-trione
• PubChem CID: 21456559
• Molecular Formula: C43H71NO13
• Molecular Weight: 810.03 g/mol
• Exact Mass: 809.49
• IUPAC Name: (1R,9S,12R,13R,14R,16S,17R,22S,24S,25R,26S,28R)-17-ethyl-1,14,16-trihydroxy-12-[(E)-1-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]prop-1-en-2-yl]-24,26-dimethoxy-13,20,22,28-tetramethyl-11,19,29-trioxa-4-azatetracyclo[23.3.1.04,9.018,20]nonacosane-2,3,10-trione
• SMILES: CC[C@H]1C2OC2(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@H](O)C[C@@H]1O)[C@H](C)C[C@@H]2OC
• InChI: InChI=1S/C43H71NO13/c1-10-28-32(47)21-31(46)26(5)36(24(3)18-27-14-15-30(45)33(20-27)52-7)55-41(50)29-13-11-12-16-44(29)40(49)38(48)43(51)25(4)19-35(54-9)37(56-43)34(53-8)17-23(2)22-42(6)39(28)57-42/h18,23,25-37,39,45-47,51H,10-17,19-22H2,1-9H3/b24-18+/t23-,25+,26+,27-,28+,29-,30+,31+,32-,33+,34-,35-,36-,37+,39?,42?,43+/m0/s1
• InChIKey: OWVMISRBIITEGY-JUSXKQMBSA-N
• XLogP: 3.48
• TPSA: 194.05 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 6
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	810.03
LogP ≤ 5	3.48
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1R,9S,12R,13R,14R,16S,17R,22S,24S,25R,26S,28R)-17-ethyl-1,14,16-trihydroxy-12-[(E)-1-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]prop-1-en-2-yl]-24,26-dimethoxy-13,20,22,28-tetramethyl-11,19,29-trioxa-4-azatetracyclo[23.3.1.04,9.018,20]nonacosane-2,3,10-trione?

The IUPAC name of (1R,9S,12R,13R,14R,16S,17R,22S,24S,25R,26S,28R)-17-ethyl-1,14,16-trihydroxy-12-[(E)-1-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]prop-1-en-2-yl]-24,26-dimethoxy-13,20,22,28-tetramethyl-11,19,29-trioxa-4-azatetracyclo[23.3.1.04,9.018,20]nonacosane-2,3,10-trione (CID 21456559) is (1R,9S,12R,13R,14R,16S,17R,22S,24S,25R,26S,28R)-17-ethyl-1,14,16-trihydroxy-12-[(E)-1-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]prop-1-en-2-yl]-24,26-dimethoxy-13,20,22,28-tetramethyl-11,19,29-trioxa-4-azatetracyclo[23.3.1.04,9.018,20]nonacosane-2,3,10-trione.

What is the SMILES notation for (1R,9S,12R,13R,14R,16S,17R,22S,24S,25R,26S,28R)-17-ethyl-1,14,16-trihydroxy-12-[(E)-1-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]prop-1-en-2-yl]-24,26-dimethoxy-13,20,22,28-tetramethyl-11,19,29-trioxa-4-azatetracyclo[23.3.1.04,9.018,20]nonacosane-2,3,10-trione?

The canonical SMILES for (1R,9S,12R,13R,14R,16S,17R,22S,24S,25R,26S,28R)-17-ethyl-1,14,16-trihydroxy-12-[(E)-1-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]prop-1-en-2-yl]-24,26-dimethoxy-13,20,22,28-tetramethyl-11,19,29-trioxa-4-azatetracyclo[23.3.1.04,9.018,20]nonacosane-2,3,10-trione is CC[C@H]1C2OC2(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@H](O)C[C@@H]1O)[C@H](C)C[C@@H]2OC.

What is the InChIKey of (1R,9S,12R,13R,14R,16S,17R,22S,24S,25R,26S,28R)-17-ethyl-1,14,16-trihydroxy-12-[(E)-1-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]prop-1-en-2-yl]-24,26-dimethoxy-13,20,22,28-tetramethyl-11,19,29-trioxa-4-azatetracyclo[23.3.1.04,9.018,20]nonacosane-2,3,10-trione?

The InChIKey is OWVMISRBIITEGY-JUSXKQMBSA-N. The full InChI is InChI=1S/C43H71NO13/c1-10-28-32(47)21-31(46)26(5)36(24(3)18-27-14-15-30(45)33(20-27)52-7)55-41(50)29-13-11-12-16-44(29)40(49)38(48)43(51)25(4)19-35(54-9)37(56-43)34(53-8)17-23(2)22-42(6)39(28)57-42/h18,23,25-37,39,45-47,51H,10-17,19-22H2,1-9H3/b24-18+/t23-,25+,26+,27-,28+,29-,30+,31+,32-,33+,34-,35-,36-,37+,39?,42?,43+/m0/s1.

What are the key properties of (1R,9S,12R,13R,14R,16S,17R,22S,24S,25R,26S,28R)-17-ethyl-1,14,16-trihydroxy-12-[(E)-1-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]prop-1-en-2-yl]-24,26-dimethoxy-13,20,22,28-tetramethyl-11,19,29-trioxa-4-azatetracyclo[23.3.1.04,9.018,20]nonacosane-2,3,10-trione?

(1R,9S,12R,13R,14R,16S,17R,22S,24S,25R,26S,28R)-17-ethyl-1,14,16-trihydroxy-12-[(E)-1-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]prop-1-en-2-yl]-24,26-dimethoxy-13,20,22,28-tetramethyl-11,19,29-trioxa-4-azatetracyclo[23.3.1.04,9.018,20]nonacosane-2,3,10-trione has a molecular weight of 810.03 g/mol, XLogP of 3.48, 6 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,9S,12R,13R,14R,16S,17R,22S,24S,25R,26S,28R)-17-ethyl-1,14,16-trihydroxy-12-[(E)-1-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]prop-1-en-2-yl]-24,26-dimethoxy-13,20,22,28-tetramethyl-11,19,29-trioxa-4-azatetracyclo[23.3.1.04,9.018,20]nonacosane-2,3,10-trione is sourced from PubChem (CID 21456559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).