[(1R,2S,11S,12R,14S,16S,24R)-12-acetyloxy-6,20-dihydroxy-24-(3-hydroxypropyl)-7,19-dimethoxy-2-[(E)-2-phenylethenyl]-14-pentacyclo[14.8.0.02,11.04,9.017,22]tetracosa-4,6,8,17,19,21-hexaenyl] 2-(6-hydroxynaphthalen-2-yl)acetate

C51H54O10 — CID 162839052

About [(1R,2S,11S,12R,14S,16S,24R)-12-acetyloxy-6,20-dihydroxy-24-(3-hydroxypropyl)-7,19-dimethoxy-2-[(E)-2-phenylethenyl]-14-pentacyclo[14.8.0.02,11.04,9.017,22]tetracosa-4,6,8,17,19,21-hexaenyl] 2-(6-hydroxynaphthalen-2-yl)acetate

[(1R,2S,11S,12R,14S,16S,24R)-12-acetyloxy-6,20-dihydroxy-24-(3-hydroxypropyl)-7,19-dimethoxy-2-[(E)-2-phenylethenyl]-14-pentacyclo[14.8.0.02,11.04,9.017,22]tetracosa-4,6,8,17,19,21-hexaenyl] 2-(6-hydroxynaphthalen-2-yl)acetate (PubChem CID 162839052) has the molecular formula C51H54O10 and a molecular weight of 826.98 g/mol. Its IUPAC name is [(1R,2S,11S,12R,14S,16S,24R)-12-acetyloxy-6,20-dihydroxy-24-(3-hydroxypropyl)-7,19-dimethoxy-2-[(E)-2-phenylethenyl]-14-pentacyclo[14.8.0.02,11.04,9.017,22]tetracosa-4,6,8,17,19,21-hexaenyl] 2-(6-hydroxynaphthalen-2-yl)acetate.

Molecular Properties

• Compound Name: [(1R,2S,11S,12R,14S,16S,24R)-12-acetyloxy-6,20-dihydroxy-24-(3-hydroxypropyl)-7,19-dimethoxy-2-[(E)-2-phenylethenyl]-14-pentacyclo[14.8.0.02,11.04,9.017,22]tetracosa-4,6,8,17,19,21-hexaenyl] 2-(6-hydroxynaphthalen-2-yl)acetate
• PubChem CID: 162839052
• Molecular Formula: C51H54O10
• Molecular Weight: 826.98 g/mol
• Exact Mass: 826.37
• IUPAC Name: [(1R,2S,11S,12R,14S,16S,24R)-12-acetyloxy-6,20-dihydroxy-24-(3-hydroxypropyl)-7,19-dimethoxy-2-[(E)-2-phenylethenyl]-14-pentacyclo[14.8.0.02,11.04,9.017,22]tetracosa-4,6,8,17,19,21-hexaenyl] 2-(6-hydroxynaphthalen-2-yl)acetate
• SMILES: COc1cc2c(cc1O)C[C@]1(/C=C/c3ccccc3)[C@@H]3[C@H](CCCO)Cc4cc(O)c(OC)cc4[C@H]3C[C@H](OC(=O)Cc3ccc4cc(O)ccc4c3)C[C@@H](OC(C)=O)[C@H]1C2
• InChI: InChI=1S/C51H54O10/c1-30(53)60-46-27-40(61-49(57)19-32-11-12-34-21-39(54)14-13-33(34)18-32)26-42-41-28-48(59-3)44(55)23-37(41)20-35(10-7-17-52)50(42)51(16-15-31-8-5-4-6-9-31)29-38-24-45(56)47(58-2)25-36(38)22-43(46)51/h4-6,8-9,11-16,18,21,23-25,28,35,40,42-43,46,50,52,54-56H,7,10,17,19-20,22,26-27,29H2,1-3H3/b16-15+/t35-,40+,42-,43-,46-,50-,51+/m1/s1
• InChIKey: VNUCQZOLTHZMMF-NAMBBMNQSA-N
• XLogP: 8.61
• TPSA: 151.98 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	826.98
LogP ≤ 5	8.61
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,11S,12R,14S,16S,24R)-12-acetyloxy-6,20-dihydroxy-24-(3-hydroxypropyl)-7,19-dimethoxy-2-[(E)-2-phenylethenyl]-14-pentacyclo[14.8.0.02,11.04,9.017,22]tetracosa-4,6,8,17,19,21-hexaenyl] 2-(6-hydroxynaphthalen-2-yl)acetate?

The IUPAC name of [(1R,2S,11S,12R,14S,16S,24R)-12-acetyloxy-6,20-dihydroxy-24-(3-hydroxypropyl)-7,19-dimethoxy-2-[(E)-2-phenylethenyl]-14-pentacyclo[14.8.0.02,11.04,9.017,22]tetracosa-4,6,8,17,19,21-hexaenyl] 2-(6-hydroxynaphthalen-2-yl)acetate (CID 162839052) is [(1R,2S,11S,12R,14S,16S,24R)-12-acetyloxy-6,20-dihydroxy-24-(3-hydroxypropyl)-7,19-dimethoxy-2-[(E)-2-phenylethenyl]-14-pentacyclo[14.8.0.02,11.04,9.017,22]tetracosa-4,6,8,17,19,21-hexaenyl] 2-(6-hydroxynaphthalen-2-yl)acetate.

What is the SMILES notation for [(1R,2S,11S,12R,14S,16S,24R)-12-acetyloxy-6,20-dihydroxy-24-(3-hydroxypropyl)-7,19-dimethoxy-2-[(E)-2-phenylethenyl]-14-pentacyclo[14.8.0.02,11.04,9.017,22]tetracosa-4,6,8,17,19,21-hexaenyl] 2-(6-hydroxynaphthalen-2-yl)acetate?

The canonical SMILES for [(1R,2S,11S,12R,14S,16S,24R)-12-acetyloxy-6,20-dihydroxy-24-(3-hydroxypropyl)-7,19-dimethoxy-2-[(E)-2-phenylethenyl]-14-pentacyclo[14.8.0.02,11.04,9.017,22]tetracosa-4,6,8,17,19,21-hexaenyl] 2-(6-hydroxynaphthalen-2-yl)acetate is COc1cc2c(cc1O)C[C@]1(/C=C/c3ccccc3)[C@@H]3[C@H](CCCO)Cc4cc(O)c(OC)cc4[C@H]3C[C@H](OC(=O)Cc3ccc4cc(O)ccc4c3)C[C@@H](OC(C)=O)[C@H]1C2.

What is the InChIKey of [(1R,2S,11S,12R,14S,16S,24R)-12-acetyloxy-6,20-dihydroxy-24-(3-hydroxypropyl)-7,19-dimethoxy-2-[(E)-2-phenylethenyl]-14-pentacyclo[14.8.0.02,11.04,9.017,22]tetracosa-4,6,8,17,19,21-hexaenyl] 2-(6-hydroxynaphthalen-2-yl)acetate?

The InChIKey is VNUCQZOLTHZMMF-NAMBBMNQSA-N. The full InChI is InChI=1S/C51H54O10/c1-30(53)60-46-27-40(61-49(57)19-32-11-12-34-21-39(54)14-13-33(34)18-32)26-42-41-28-48(59-3)44(55)23-37(41)20-35(10-7-17-52)50(42)51(16-15-31-8-5-4-6-9-31)29-38-24-45(56)47(58-2)25-36(38)22-43(46)51/h4-6,8-9,11-16,18,21,23-25,28,35,40,42-43,46,50,52,54-56H,7,10,17,19-20,22,26-27,29H2,1-3H3/b16-15+/t35-,40+,42-,43-,46-,50-,51+/m1/s1.

What are the key properties of [(1R,2S,11S,12R,14S,16S,24R)-12-acetyloxy-6,20-dihydroxy-24-(3-hydroxypropyl)-7,19-dimethoxy-2-[(E)-2-phenylethenyl]-14-pentacyclo[14.8.0.02,11.04,9.017,22]tetracosa-4,6,8,17,19,21-hexaenyl] 2-(6-hydroxynaphthalen-2-yl)acetate?

[(1R,2S,11S,12R,14S,16S,24R)-12-acetyloxy-6,20-dihydroxy-24-(3-hydroxypropyl)-7,19-dimethoxy-2-[(E)-2-phenylethenyl]-14-pentacyclo[14.8.0.02,11.04,9.017,22]tetracosa-4,6,8,17,19,21-hexaenyl] 2-(6-hydroxynaphthalen-2-yl)acetate has a molecular weight of 826.98 g/mol, XLogP of 8.61, 11 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,2S,11S,12R,14S,16S,24R)-12-acetyloxy-6,20-dihydroxy-24-(3-hydroxypropyl)-7,19-dimethoxy-2-[(E)-2-phenylethenyl]-14-pentacyclo[14.8.0.02,11.04,9.017,22]tetracosa-4,6,8,17,19,21-hexaenyl] 2-(6-hydroxynaphthalen-2-yl)acetate is sourced from PubChem (CID 162839052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).