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

C43H68ClNO9 — CID 59012039

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

(1R,9S,12S,13R,14S,17R,18E,21R,23S,24R,25S,27R)-12-[(E)-1-[(1R,3R,4S)-4-chloro-3-methoxycyclohexyl]prop-1-en-2-yl]-17-ethyl-1,14-dihydroxy-13,19,21,23,25,27-hexamethyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-ene-2,3,10,16-tetrone (PubChem CID 59012039) has the molecular formula C43H68ClNO9 and a molecular weight of 778.47 g/mol. Its IUPAC name is (1R,9S,12S,13R,14S,17R,18E,21R,23S,24R,25S,27R)-12-[(E)-1-[(1R,3R,4S)-4-chloro-3-methoxycyclohexyl]prop-1-en-2-yl]-17-ethyl-1,14-dihydroxy-13,19,21,23,25,27-hexamethyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-ene-2,3,10,16-tetrone.

Molecular Properties

• Compound Name: (1R,9S,12S,13R,14S,17R,18E,21R,23S,24R,25S,27R)-12-[(E)-1-[(1R,3R,4S)-4-chloro-3-methoxycyclohexyl]prop-1-en-2-yl]-17-ethyl-1,14-dihydroxy-13,19,21,23,25,27-hexamethyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-ene-2,3,10,16-tetrone
• PubChem CID: 59012039
• Molecular Formula: C43H68ClNO9
• Molecular Weight: 778.47 g/mol
• Exact Mass: 777.46
• IUPAC Name: (1R,9S,12S,13R,14S,17R,18E,21R,23S,24R,25S,27R)-12-[(E)-1-[(1R,3R,4S)-4-chloro-3-methoxycyclohexyl]prop-1-en-2-yl]-17-ethyl-1,14-dihydroxy-13,19,21,23,25,27-hexamethyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-ene-2,3,10,16-tetrone
• SMILES: CC[C@@H]1/C=C(\C)C[C@H](C)C[C@H](C)[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](Cl)[C@H](OC)C3)[C@H](C)[C@@H](O)CC1=O)[C@H](C)C[C@@H]2C
• InChI: InChI=1S/C43H68ClNO9/c1-10-32-19-25(3)17-24(2)18-26(4)38-27(5)20-29(7)43(51,54-38)40(48)41(49)45-16-12-11-13-34(45)42(50)53-39(30(8)35(46)23-36(32)47)28(6)21-31-14-15-33(44)37(22-31)52-9/h19,21,24,26-27,29-35,37-39,46,51H,10-18,20,22-23H2,1-9H3/b25-19+,28-21+/t24-,26-,27-,29+,30+,31-,32+,33-,34-,35-,37+,38+,39+,43+/m0/s1
• InChIKey: XFVMKEKQUJVTAV-BKRSXPMSSA-N
• XLogP: 6.96
• TPSA: 139.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	778.47
LogP ≤ 5	6.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'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,14S,17R,18E,21R,23S,24R,25S,27R)-12-[(E)-1-[(1R,3R,4S)-4-chloro-3-methoxycyclohexyl]prop-1-en-2-yl]-17-ethyl-1,14-dihydroxy-13,19,21,23,25,27-hexamethyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-ene-2,3,10,16-tetrone?

The IUPAC name of (1R,9S,12S,13R,14S,17R,18E,21R,23S,24R,25S,27R)-12-[(E)-1-[(1R,3R,4S)-4-chloro-3-methoxycyclohexyl]prop-1-en-2-yl]-17-ethyl-1,14-dihydroxy-13,19,21,23,25,27-hexamethyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-ene-2,3,10,16-tetrone (CID 59012039) is (1R,9S,12S,13R,14S,17R,18E,21R,23S,24R,25S,27R)-12-[(E)-1-[(1R,3R,4S)-4-chloro-3-methoxycyclohexyl]prop-1-en-2-yl]-17-ethyl-1,14-dihydroxy-13,19,21,23,25,27-hexamethyl-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,9S,12S,13R,14S,17R,18E,21R,23S,24R,25S,27R)-12-[(E)-1-[(1R,3R,4S)-4-chloro-3-methoxycyclohexyl]prop-1-en-2-yl]-17-ethyl-1,14-dihydroxy-13,19,21,23,25,27-hexamethyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-ene-2,3,10,16-tetrone?

The canonical SMILES for (1R,9S,12S,13R,14S,17R,18E,21R,23S,24R,25S,27R)-12-[(E)-1-[(1R,3R,4S)-4-chloro-3-methoxycyclohexyl]prop-1-en-2-yl]-17-ethyl-1,14-dihydroxy-13,19,21,23,25,27-hexamethyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-ene-2,3,10,16-tetrone is CC[C@@H]1/C=C(\C)C[C@H](C)C[C@H](C)[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](Cl)[C@H](OC)C3)[C@H](C)[C@@H](O)CC1=O)[C@H](C)C[C@@H]2C.

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

The InChIKey is XFVMKEKQUJVTAV-BKRSXPMSSA-N. The full InChI is InChI=1S/C43H68ClNO9/c1-10-32-19-25(3)17-24(2)18-26(4)38-27(5)20-29(7)43(51,54-38)40(48)41(49)45-16-12-11-13-34(45)42(50)53-39(30(8)35(46)23-36(32)47)28(6)21-31-14-15-33(44)37(22-31)52-9/h19,21,24,26-27,29-35,37-39,46,51H,10-18,20,22-23H2,1-9H3/b25-19+,28-21+/t24-,26-,27-,29+,30+,31-,32+,33-,34-,35-,37+,38+,39+,43+/m0/s1.

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

(1R,9S,12S,13R,14S,17R,18E,21R,23S,24R,25S,27R)-12-[(E)-1-[(1R,3R,4S)-4-chloro-3-methoxycyclohexyl]prop-1-en-2-yl]-17-ethyl-1,14-dihydroxy-13,19,21,23,25,27-hexamethyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-ene-2,3,10,16-tetrone has a molecular weight of 778.47 g/mol, XLogP of 6.96, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,9S,12S,13R,14S,17R,18E,21R,23S,24R,25S,27R)-12-[(E)-1-[(1R,3R,4S)-4-chloro-3-methoxycyclohexyl]prop-1-en-2-yl]-17-ethyl-1,14-dihydroxy-13,19,21,23,25,27-hexamethyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-ene-2,3,10,16-tetrone is sourced from PubChem (CID 59012039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).