(1R,9S,12S,13R,17R,18E,21S,23S,24R,25S,27R)-17-ethyl-1,16-dihydroxy-12-[(E)-1-[(1R,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-2,3,10-trione

C43H71NO11 — CID 122693796

About (1R,9S,12S,13R,17R,18E,21S,23S,24R,25S,27R)-17-ethyl-1,16-dihydroxy-12-[(E)-1-[(1R,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-2,3,10-trione

(1R,9S,12S,13R,17R,18E,21S,23S,24R,25S,27R)-17-ethyl-1,16-dihydroxy-12-[(E)-1-[(1R,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-2,3,10-trione (PubChem CID 122693796) has the molecular formula C43H71NO11 and a molecular weight of 778.04 g/mol. Its IUPAC name is (1R,9S,12S,13R,17R,18E,21S,23S,24R,25S,27R)-17-ethyl-1,16-dihydroxy-12-[(E)-1-[(1R,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-2,3,10-trione.

Molecular Properties

• Compound Name: (1R,9S,12S,13R,17R,18E,21S,23S,24R,25S,27R)-17-ethyl-1,16-dihydroxy-12-[(E)-1-[(1R,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-2,3,10-trione
• PubChem CID: 122693796
• Molecular Formula: C43H71NO11
• Molecular Weight: 778.04 g/mol
• Exact Mass: 777.50
• IUPAC Name: (1R,9S,12S,13R,17R,18E,21S,23S,24R,25S,27R)-17-ethyl-1,16-dihydroxy-12-[(E)-1-[(1R,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-2,3,10-trione
• SMILES: 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)CCC1O)[C@H](C)C[C@@H]2OC
• InChI: InChI=1S/C43H71NO11/c1-10-31-20-25(2)19-26(3)21-36(52-8)39-37(53-9)23-29(6)43(50,55-39)40(47)41(48)44-18-12-11-13-32(44)42(49)54-38(27(4)14-16-33(31)45)28(5)22-30-15-17-34(46)35(24-30)51-7/h20,22,26-27,29-39,45-46,50H,10-19,21,23-24H2,1-9H3/b25-20+,28-22+/t26-,27+,29+,30-,31+,32-,33?,34+,35+,36-,37-,38-,39+,43+/m0/s1
• InChIKey: UYIXCZCWOXZJLS-SJIXFFLDSA-N
• XLogP: 5.29
• TPSA: 161.29 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	778.04
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	3
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,17R,18E,21S,23S,24R,25S,27R)-17-ethyl-1,16-dihydroxy-12-[(E)-1-[(1R,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-2,3,10-trione?

The IUPAC name of (1R,9S,12S,13R,17R,18E,21S,23S,24R,25S,27R)-17-ethyl-1,16-dihydroxy-12-[(E)-1-[(1R,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-2,3,10-trione (CID 122693796) is (1R,9S,12S,13R,17R,18E,21S,23S,24R,25S,27R)-17-ethyl-1,16-dihydroxy-12-[(E)-1-[(1R,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-2,3,10-trione.

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

The canonical SMILES for (1R,9S,12S,13R,17R,18E,21S,23S,24R,25S,27R)-17-ethyl-1,16-dihydroxy-12-[(E)-1-[(1R,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-2,3,10-trione is 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)CCC1O)[C@H](C)C[C@@H]2OC.

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

The InChIKey is UYIXCZCWOXZJLS-SJIXFFLDSA-N. The full InChI is InChI=1S/C43H71NO11/c1-10-31-20-25(2)19-26(3)21-36(52-8)39-37(53-9)23-29(6)43(50,55-39)40(47)41(48)44-18-12-11-13-32(44)42(49)54-38(27(4)14-16-33(31)45)28(5)22-30-15-17-34(46)35(24-30)51-7/h20,22,26-27,29-39,45-46,50H,10-19,21,23-24H2,1-9H3/b25-20+,28-22+/t26-,27+,29+,30-,31+,32-,33?,34+,35+,36-,37-,38-,39+,43+/m0/s1.

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

(1R,9S,12S,13R,17R,18E,21S,23S,24R,25S,27R)-17-ethyl-1,16-dihydroxy-12-[(E)-1-[(1R,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-2,3,10-trione has a molecular weight of 778.04 g/mol, XLogP of 5.29, 6 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,9S,12S,13R,17R,18E,21S,23S,24R,25S,27R)-17-ethyl-1,16-dihydroxy-12-[(E)-1-[(1R,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-2,3,10-trione is sourced from PubChem (CID 122693796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).