(1R,9S,13R,14S,17R,18E,21S,23S,24R,25S,27R)-1,14-dihydroxy-23,25-dimethoxy-12-[(E)-1-[(1S,3R,4R)-3-methoxy-4-[4-(2-oxooxolan-3-yl)butoxy]cyclohexyl]prop-1-en-2-yl]-13,19,21,27-tetramethyl-17-prop-2-enyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-ene-2,3,10,16-tetrone

C52H81NO14 — CID 11600493

About (1R,9S,13R,14S,17R,18E,21S,23S,24R,25S,27R)-1,14-dihydroxy-23,25-dimethoxy-12-[(E)-1-[(1S,3R,4R)-3-methoxy-4-[4-(2-oxooxolan-3-yl)butoxy]cyclohexyl]prop-1-en-2-yl]-13,19,21,27-tetramethyl-17-prop-2-enyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-ene-2,3,10,16-tetrone

(1R,9S,13R,14S,17R,18E,21S,23S,24R,25S,27R)-1,14-dihydroxy-23,25-dimethoxy-12-[(E)-1-[(1S,3R,4R)-3-methoxy-4-[4-(2-oxooxolan-3-yl)butoxy]cyclohexyl]prop-1-en-2-yl]-13,19,21,27-tetramethyl-17-prop-2-enyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-ene-2,3,10,16-tetrone (PubChem CID 11600493) has the molecular formula C52H81NO14 and a molecular weight of 944.21 g/mol. Its IUPAC name is (1R,9S,13R,14S,17R,18E,21S,23S,24R,25S,27R)-1,14-dihydroxy-23,25-dimethoxy-12-[(E)-1-[(1S,3R,4R)-3-methoxy-4-[4-(2-oxooxolan-3-yl)butoxy]cyclohexyl]prop-1-en-2-yl]-13,19,21,27-tetramethyl-17-prop-2-enyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-ene-2,3,10,16-tetrone.

Molecular Properties

• Compound Name: (1R,9S,13R,14S,17R,18E,21S,23S,24R,25S,27R)-1,14-dihydroxy-23,25-dimethoxy-12-[(E)-1-[(1S,3R,4R)-3-methoxy-4-[4-(2-oxooxolan-3-yl)butoxy]cyclohexyl]prop-1-en-2-yl]-13,19,21,27-tetramethyl-17-prop-2-enyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-ene-2,3,10,16-tetrone
• PubChem CID: 11600493
• Molecular Formula: C52H81NO14
• Molecular Weight: 944.21 g/mol
• Exact Mass: 943.57
• IUPAC Name: (1R,9S,13R,14S,17R,18E,21S,23S,24R,25S,27R)-1,14-dihydroxy-23,25-dimethoxy-12-[(E)-1-[(1S,3R,4R)-3-methoxy-4-[4-(2-oxooxolan-3-yl)butoxy]cyclohexyl]prop-1-en-2-yl]-13,19,21,27-tetramethyl-17-prop-2-enyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-ene-2,3,10,16-tetrone
• SMILES: C=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)OC(/C(C)=C/[C@H]3CC[C@@H](OCCCCC4CCOC4=O)[C@H](OC)C3)[C@H](C)[C@@H](O)CC1=O)[C@H](C)C[C@@H]2OC
• InChI: InChI=1S/C52H81NO14/c1-10-15-38-25-31(2)24-32(3)26-44(62-8)47-45(63-9)28-34(5)52(60,67-47)48(56)49(57)53-21-13-11-17-39(53)51(59)66-46(35(6)40(54)30-41(38)55)33(4)27-36-18-19-42(43(29-36)61-7)64-22-14-12-16-37-20-23-65-50(37)58/h10,25,27,32,34-40,42-47,54,60H,1,11-24,26,28-30H2,2-9H3/b31-25+,33-27+/t32-,34+,35+,36+,37?,38+,39-,40-,42+,43+,44-,45-,46?,47+,52+/m0/s1
• InChIKey: CNEZRYDKUHWWEN-VSLSDPSASA-N
• XLogP: 6.40
• TPSA: 193.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 13
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	944.21
LogP ≤ 5	6.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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,13R,14S,17R,18E,21S,23S,24R,25S,27R)-1,14-dihydroxy-23,25-dimethoxy-12-[(E)-1-[(1S,3R,4R)-3-methoxy-4-[4-(2-oxooxolan-3-yl)butoxy]cyclohexyl]prop-1-en-2-yl]-13,19,21,27-tetramethyl-17-prop-2-enyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-ene-2,3,10,16-tetrone?

The IUPAC name of (1R,9S,13R,14S,17R,18E,21S,23S,24R,25S,27R)-1,14-dihydroxy-23,25-dimethoxy-12-[(E)-1-[(1S,3R,4R)-3-methoxy-4-[4-(2-oxooxolan-3-yl)butoxy]cyclohexyl]prop-1-en-2-yl]-13,19,21,27-tetramethyl-17-prop-2-enyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-ene-2,3,10,16-tetrone (CID 11600493) is (1R,9S,13R,14S,17R,18E,21S,23S,24R,25S,27R)-1,14-dihydroxy-23,25-dimethoxy-12-[(E)-1-[(1S,3R,4R)-3-methoxy-4-[4-(2-oxooxolan-3-yl)butoxy]cyclohexyl]prop-1-en-2-yl]-13,19,21,27-tetramethyl-17-prop-2-enyl-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,13R,14S,17R,18E,21S,23S,24R,25S,27R)-1,14-dihydroxy-23,25-dimethoxy-12-[(E)-1-[(1S,3R,4R)-3-methoxy-4-[4-(2-oxooxolan-3-yl)butoxy]cyclohexyl]prop-1-en-2-yl]-13,19,21,27-tetramethyl-17-prop-2-enyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-ene-2,3,10,16-tetrone?

The canonical SMILES for (1R,9S,13R,14S,17R,18E,21S,23S,24R,25S,27R)-1,14-dihydroxy-23,25-dimethoxy-12-[(E)-1-[(1S,3R,4R)-3-methoxy-4-[4-(2-oxooxolan-3-yl)butoxy]cyclohexyl]prop-1-en-2-yl]-13,19,21,27-tetramethyl-17-prop-2-enyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-ene-2,3,10,16-tetrone is C=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)OC(/C(C)=C/[C@H]3CC[C@@H](OCCCCC4CCOC4=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,13R,14S,17R,18E,21S,23S,24R,25S,27R)-1,14-dihydroxy-23,25-dimethoxy-12-[(E)-1-[(1S,3R,4R)-3-methoxy-4-[4-(2-oxooxolan-3-yl)butoxy]cyclohexyl]prop-1-en-2-yl]-13,19,21,27-tetramethyl-17-prop-2-enyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-ene-2,3,10,16-tetrone?

The InChIKey is CNEZRYDKUHWWEN-VSLSDPSASA-N. The full InChI is InChI=1S/C52H81NO14/c1-10-15-38-25-31(2)24-32(3)26-44(62-8)47-45(63-9)28-34(5)52(60,67-47)48(56)49(57)53-21-13-11-17-39(53)51(59)66-46(35(6)40(54)30-41(38)55)33(4)27-36-18-19-42(43(29-36)61-7)64-22-14-12-16-37-20-23-65-50(37)58/h10,25,27,32,34-40,42-47,54,60H,1,11-24,26,28-30H2,2-9H3/b31-25+,33-27+/t32-,34+,35+,36+,37?,38+,39-,40-,42+,43+,44-,45-,46?,47+,52+/m0/s1.

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

(1R,9S,13R,14S,17R,18E,21S,23S,24R,25S,27R)-1,14-dihydroxy-23,25-dimethoxy-12-[(E)-1-[(1S,3R,4R)-3-methoxy-4-[4-(2-oxooxolan-3-yl)butoxy]cyclohexyl]prop-1-en-2-yl]-13,19,21,27-tetramethyl-17-prop-2-enyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-ene-2,3,10,16-tetrone has a molecular weight of 944.21 g/mol, XLogP of 6.40, 13 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,9S,13R,14S,17R,18E,21S,23S,24R,25S,27R)-1,14-dihydroxy-23,25-dimethoxy-12-[(E)-1-[(1S,3R,4R)-3-methoxy-4-[4-(2-oxooxolan-3-yl)butoxy]cyclohexyl]prop-1-en-2-yl]-13,19,21,27-tetramethyl-17-prop-2-enyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-ene-2,3,10,16-tetrone is sourced from PubChem (CID 11600493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).