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

C43H69NO11 — CID 153455670

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

(1S,9S,12S,13R,14S,17R,18E,21S,23S,25S,27R)-12-[(E)-1-[(1R,3R,4R)-3,4-dihydroxycyclohexyl]prop-1-en-2-yl]-1,14-dihydroxy-23,25-dimethoxy-13,19,21,27-tetramethyl-17-prop-2-enyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-ene-3,10,16-trione (PubChem CID 153455670) has the molecular formula C43H69NO11 and a molecular weight of 776.02 g/mol. Its IUPAC name is (1S,9S,12S,13R,14S,17R,18E,21S,23S,25S,27R)-12-[(E)-1-[(1R,3R,4R)-3,4-dihydroxycyclohexyl]prop-1-en-2-yl]-1,14-dihydroxy-23,25-dimethoxy-13,19,21,27-tetramethyl-17-prop-2-enyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-ene-3,10,16-trione.

Molecular Properties

• Compound Name: (1S,9S,12S,13R,14S,17R,18E,21S,23S,25S,27R)-12-[(E)-1-[(1R,3R,4R)-3,4-dihydroxycyclohexyl]prop-1-en-2-yl]-1,14-dihydroxy-23,25-dimethoxy-13,19,21,27-tetramethyl-17-prop-2-enyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-ene-3,10,16-trione
• PubChem CID: 153455670
• Molecular Formula: C43H69NO11
• Molecular Weight: 776.02 g/mol
• Exact Mass: 775.49
• IUPAC Name: (1S,9S,12S,13R,14S,17R,18E,21S,23S,25S,27R)-12-[(E)-1-[(1R,3R,4R)-3,4-dihydroxycyclohexyl]prop-1-en-2-yl]-1,14-dihydroxy-23,25-dimethoxy-13,19,21,27-tetramethyl-17-prop-2-enyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-ene-3,10,16-trione
• SMILES: C=CC[C@@H]1/C=C(\C)C[C@H](C)C[C@H](OC)C2O[C@@](O)(CC(=O)N3CCCC[C@H]3C(=O)O[C@H](/C(C)=C/[C@@H]3CC[C@@H](O)[C@H](O)C3)[C@H](C)[C@@H](O)CC1=O)[C@H](C)C[C@@H]2OC
• InChI: InChI=1S/C43H69NO11/c1-9-12-31-18-25(2)17-26(3)19-37(52-7)41-38(53-8)21-28(5)43(51,55-41)24-39(49)44-16-11-10-13-32(44)42(50)54-40(29(6)34(46)23-35(31)47)27(4)20-30-14-15-33(45)36(48)22-30/h9,18,20,26,28-34,36-38,40-41,45-46,48,51H,1,10-17,19,21-24H2,2-8H3/b25-18+,27-20+/t26-,28+,29+,30-,31+,32-,33+,34-,36+,37-,38-,40+,41?,43-/m0/s1
• InChIKey: FYYHDEVDDBWQIW-JICWPFNOSA-N
• XLogP: 4.81
• TPSA: 172.29 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	776.02
LogP ≤ 5	4.81
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (1S,9S,12S,13R,14S,17R,18E,21S,23S,25S,27R)-12-[(E)-1-[(1R,3R,4R)-3,4-dihydroxycyclohexyl]prop-1-en-2-yl]-1,14-dihydroxy-23,25-dimethoxy-13,19,21,27-tetramethyl-17-prop-2-enyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-ene-3,10,16-trione (CID 153455670) is (1S,9S,12S,13R,14S,17R,18E,21S,23S,25S,27R)-12-[(E)-1-[(1R,3R,4R)-3,4-dihydroxycyclohexyl]prop-1-en-2-yl]-1,14-dihydroxy-23,25-dimethoxy-13,19,21,27-tetramethyl-17-prop-2-enyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-ene-3,10,16-trione.

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

The canonical SMILES for (1S,9S,12S,13R,14S,17R,18E,21S,23S,25S,27R)-12-[(E)-1-[(1R,3R,4R)-3,4-dihydroxycyclohexyl]prop-1-en-2-yl]-1,14-dihydroxy-23,25-dimethoxy-13,19,21,27-tetramethyl-17-prop-2-enyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-ene-3,10,16-trione is C=CC[C@@H]1/C=C(\C)C[C@H](C)C[C@H](OC)C2O[C@@](O)(CC(=O)N3CCCC[C@H]3C(=O)O[C@H](/C(C)=C/[C@@H]3CC[C@@H](O)[C@H](O)C3)[C@H](C)[C@@H](O)CC1=O)[C@H](C)C[C@@H]2OC.

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

The InChIKey is FYYHDEVDDBWQIW-JICWPFNOSA-N. The full InChI is InChI=1S/C43H69NO11/c1-9-12-31-18-25(2)17-26(3)19-37(52-7)41-38(53-8)21-28(5)43(51,55-41)24-39(49)44-16-11-10-13-32(44)42(50)54-40(29(6)34(46)23-35(31)47)27(4)20-30-14-15-33(45)36(48)22-30/h9,18,20,26,28-34,36-38,40-41,45-46,48,51H,1,10-17,19,21-24H2,2-8H3/b25-18+,27-20+/t26-,28+,29+,30-,31+,32-,33+,34-,36+,37-,38-,40+,41?,43-/m0/s1.

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

(1S,9S,12S,13R,14S,17R,18E,21S,23S,25S,27R)-12-[(E)-1-[(1R,3R,4R)-3,4-dihydroxycyclohexyl]prop-1-en-2-yl]-1,14-dihydroxy-23,25-dimethoxy-13,19,21,27-tetramethyl-17-prop-2-enyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-ene-3,10,16-trione has a molecular weight of 776.02 g/mol, XLogP of 4.81, 6 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,9S,12S,13R,14S,17R,18E,21S,23S,25S,27R)-12-[(E)-1-[(1R,3R,4R)-3,4-dihydroxycyclohexyl]prop-1-en-2-yl]-1,14-dihydroxy-23,25-dimethoxy-13,19,21,27-tetramethyl-17-prop-2-enyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-ene-3,10,16-trione is sourced from PubChem (CID 153455670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).