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

C43H71NO12 — CID 123966699

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

(1R,9S,12S,13S,14S,17E,21S,23S,24R,25S,27R)-17-ethyl-1,2,14-trihydroxy-12-[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-17-ene-3,10,16-trione (PubChem CID 123966699) has the molecular formula C43H71NO12 and a molecular weight of 794.04 g/mol. Its IUPAC name is (1R,9S,12S,13S,14S,17E,21S,23S,24R,25S,27R)-17-ethyl-1,2,14-trihydroxy-12-[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-17-ene-3,10,16-trione.

Molecular Properties

• Compound Name: (1R,9S,12S,13S,14S,17E,21S,23S,24R,25S,27R)-17-ethyl-1,2,14-trihydroxy-12-[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-17-ene-3,10,16-trione
• PubChem CID: 123966699
• Molecular Formula: C43H71NO12
• Molecular Weight: 794.04 g/mol
• Exact Mass: 793.50
• IUPAC Name: (1R,9S,12S,13S,14S,17E,21S,23S,24R,25S,27R)-17-ethyl-1,2,14-trihydroxy-12-[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-17-ene-3,10,16-trione
• SMILES: CC/C1=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)=CC3CC[C@@H](O)[C@H](OC)C3)[C@@H](C)[C@@H](O)CC1=O)[C@H](C)C[C@@H]2OC
• 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/h18,20,24-25,27-29,31-33,35-40,45-46,48,51H,10-17,19,21-23H2,1-9H3/b26-20?,30-18+/t24?,25-,27+,28-,29?,31-,32+,33-,35+,36-,37-,38+,39+,40?,43+/m0/s1
• InChIKey: WYWKVMGINSGCPN-JQRAPVJJSA-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,9S,12S,13S,14S,17E,21S,23S,24R,25S,27R)-17-ethyl-1,2,14-trihydroxy-12-[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-17-ene-3,10,16-trione?

The IUPAC name of (1R,9S,12S,13S,14S,17E,21S,23S,24R,25S,27R)-17-ethyl-1,2,14-trihydroxy-12-[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-17-ene-3,10,16-trione (CID 123966699) is (1R,9S,12S,13S,14S,17E,21S,23S,24R,25S,27R)-17-ethyl-1,2,14-trihydroxy-12-[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-17-ene-3,10,16-trione.

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

The canonical SMILES for (1R,9S,12S,13S,14S,17E,21S,23S,24R,25S,27R)-17-ethyl-1,2,14-trihydroxy-12-[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-17-ene-3,10,16-trione is CC/C1=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)=CC3CC[C@@H](O)[C@H](OC)C3)[C@@H](C)[C@@H](O)CC1=O)[C@H](C)C[C@@H]2OC.

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

The InChIKey is WYWKVMGINSGCPN-JQRAPVJJSA-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/h18,20,24-25,27-29,31-33,35-40,45-46,48,51H,10-17,19,21-23H2,1-9H3/b26-20?,30-18+/t24?,25-,27+,28-,29?,31-,32+,33-,35+,36-,37-,38+,39+,40?,43+/m0/s1.

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

(1R,9S,12S,13S,14S,17E,21S,23S,24R,25S,27R)-17-ethyl-1,2,14-trihydroxy-12-[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-17-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,9S,12S,13S,14S,17E,21S,23S,24R,25S,27R)-17-ethyl-1,2,14-trihydroxy-12-[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-17-ene-3,10,16-trione is sourced from PubChem (CID 123966699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).