[(1S,2R,3R,11S,12R,14S,16R)-12-acetyloxy-6,20-dihydroxy-3-(hydroxymethyl)-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] 1-[8-[3-[(3-ethoxypropylamino)methyl]phenyl]-6-hydroxynaphthalen-2-yl]cyclohexane-1-carboxylate

C66H75NO11 — CID 163078526

About [(1S,2R,3R,11S,12R,14S,16R)-12-acetyloxy-6,20-dihydroxy-3-(hydroxymethyl)-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] 1-[8-[3-[(3-ethoxypropylamino)methyl]phenyl]-6-hydroxynaphthalen-2-yl]cyclohexane-1-carboxylate

[(1S,2R,3R,11S,12R,14S,16R)-12-acetyloxy-6,20-dihydroxy-3-(hydroxymethyl)-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] 1-[8-[3-[(3-ethoxypropylamino)methyl]phenyl]-6-hydroxynaphthalen-2-yl]cyclohexane-1-carboxylate (PubChem CID 163078526) has the molecular formula C66H75NO11 and a molecular weight of 1058.32 g/mol. Its IUPAC name is [(1S,2R,3R,11S,12R,14S,16R)-12-acetyloxy-6,20-dihydroxy-3-(hydroxymethyl)-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] 1-[8-[3-[(3-ethoxypropylamino)methyl]phenyl]-6-hydroxynaphthalen-2-yl]cyclohexane-1-carboxylate.

Molecular Properties

• Compound Name: [(1S,2R,3R,11S,12R,14S,16R)-12-acetyloxy-6,20-dihydroxy-3-(hydroxymethyl)-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] 1-[8-[3-[(3-ethoxypropylamino)methyl]phenyl]-6-hydroxynaphthalen-2-yl]cyclohexane-1-carboxylate
• PubChem CID: 163078526
• Molecular Formula: C66H75NO11
• Molecular Weight: 1058.32 g/mol
• Exact Mass: 1057.53
• IUPAC Name: [(1S,2R,3R,11S,12R,14S,16R)-12-acetyloxy-6,20-dihydroxy-3-(hydroxymethyl)-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] 1-[8-[3-[(3-ethoxypropylamino)methyl]phenyl]-6-hydroxynaphthalen-2-yl]cyclohexane-1-carboxylate
• SMILES: CCOCCCNCc1cccc(-c2cc(O)cc3ccc(C4(C(=O)O[C@@H]5C[C@@H](OC(C)=O)[C@H]6Cc7cc(OC)c(O)cc7[C@H](CO)[C@@]6(/C=C/c6ccccc6)[C@H]6CCc7cc(O)c(OC)cc7[C@@H]6C5)CCCCC4)cc23)c1
• InChI: InChI=1S/C66H75NO11/c1-5-76-27-13-26-67-39-43-16-12-17-44(28-43)52-34-49(70)29-45-18-20-48(33-51(45)52)65(23-10-7-11-24-65)64(73)78-50-35-55-53-38-63(75-4)59(71)31-46(53)19-21-56(55)66(25-22-42-14-8-6-9-15-42)57(61(36-50)77-41(2)69)30-47-32-62(74-3)60(72)37-54(47)58(66)40-68/h6,8-9,12,14-18,20,22,25,28-29,31-34,37-38,50,55-58,61,67-68,70-72H,5,7,10-11,13,19,21,23-24,26-27,30,35-36,39-40H2,1-4H3/b25-22+/t50-,55-,56-,57+,58-,61+,66-/m0/s1
• InChIKey: SXUZSEDYEFLIHB-WUHYXSIESA-N
• XLogP: 11.99
• TPSA: 173.24 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 17
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1058.32
LogP ≤ 5	11.99
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1S,2R,3R,11S,12R,14S,16R)-12-acetyloxy-6,20-dihydroxy-3-(hydroxymethyl)-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] 1-[8-[3-[(3-ethoxypropylamino)methyl]phenyl]-6-hydroxynaphthalen-2-yl]cyclohexane-1-carboxylate?

The IUPAC name of [(1S,2R,3R,11S,12R,14S,16R)-12-acetyloxy-6,20-dihydroxy-3-(hydroxymethyl)-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] 1-[8-[3-[(3-ethoxypropylamino)methyl]phenyl]-6-hydroxynaphthalen-2-yl]cyclohexane-1-carboxylate (CID 163078526) is [(1S,2R,3R,11S,12R,14S,16R)-12-acetyloxy-6,20-dihydroxy-3-(hydroxymethyl)-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] 1-[8-[3-[(3-ethoxypropylamino)methyl]phenyl]-6-hydroxynaphthalen-2-yl]cyclohexane-1-carboxylate.

What is the SMILES notation for [(1S,2R,3R,11S,12R,14S,16R)-12-acetyloxy-6,20-dihydroxy-3-(hydroxymethyl)-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] 1-[8-[3-[(3-ethoxypropylamino)methyl]phenyl]-6-hydroxynaphthalen-2-yl]cyclohexane-1-carboxylate?

The canonical SMILES for [(1S,2R,3R,11S,12R,14S,16R)-12-acetyloxy-6,20-dihydroxy-3-(hydroxymethyl)-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] 1-[8-[3-[(3-ethoxypropylamino)methyl]phenyl]-6-hydroxynaphthalen-2-yl]cyclohexane-1-carboxylate is CCOCCCNCc1cccc(-c2cc(O)cc3ccc(C4(C(=O)O[C@@H]5C[C@@H](OC(C)=O)[C@H]6Cc7cc(OC)c(O)cc7[C@H](CO)[C@@]6(/C=C/c6ccccc6)[C@H]6CCc7cc(O)c(OC)cc7[C@@H]6C5)CCCCC4)cc23)c1.

What is the InChIKey of [(1S,2R,3R,11S,12R,14S,16R)-12-acetyloxy-6,20-dihydroxy-3-(hydroxymethyl)-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] 1-[8-[3-[(3-ethoxypropylamino)methyl]phenyl]-6-hydroxynaphthalen-2-yl]cyclohexane-1-carboxylate?

The InChIKey is SXUZSEDYEFLIHB-WUHYXSIESA-N. The full InChI is InChI=1S/C66H75NO11/c1-5-76-27-13-26-67-39-43-16-12-17-44(28-43)52-34-49(70)29-45-18-20-48(33-51(45)52)65(23-10-7-11-24-65)64(73)78-50-35-55-53-38-63(75-4)59(71)31-46(53)19-21-56(55)66(25-22-42-14-8-6-9-15-42)57(61(36-50)77-41(2)69)30-47-32-62(74-3)60(72)37-54(47)58(66)40-68/h6,8-9,12,14-18,20,22,25,28-29,31-34,37-38,50,55-58,61,67-68,70-72H,5,7,10-11,13,19,21,23-24,26-27,30,35-36,39-40H2,1-4H3/b25-22+/t50-,55-,56-,57+,58-,61+,66-/m0/s1.

What are the key properties of [(1S,2R,3R,11S,12R,14S,16R)-12-acetyloxy-6,20-dihydroxy-3-(hydroxymethyl)-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] 1-[8-[3-[(3-ethoxypropylamino)methyl]phenyl]-6-hydroxynaphthalen-2-yl]cyclohexane-1-carboxylate?

[(1S,2R,3R,11S,12R,14S,16R)-12-acetyloxy-6,20-dihydroxy-3-(hydroxymethyl)-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] 1-[8-[3-[(3-ethoxypropylamino)methyl]phenyl]-6-hydroxynaphthalen-2-yl]cyclohexane-1-carboxylate has a molecular weight of 1058.32 g/mol, XLogP of 11.99, 17 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,2R,3R,11S,12R,14S,16R)-12-acetyloxy-6,20-dihydroxy-3-(hydroxymethyl)-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] 1-[8-[3-[(3-ethoxypropylamino)methyl]phenyl]-6-hydroxynaphthalen-2-yl]cyclohexane-1-carboxylate is sourced from PubChem (CID 163078526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).