[(1R,2S,3S,11S,12R,14S,16S)-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]cyclopentane-1-carboxylate

C65H73NO11 — CID 162833927

About [(1R,2S,3S,11S,12R,14S,16S)-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]cyclopentane-1-carboxylate

[(1R,2S,3S,11S,12R,14S,16S)-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]cyclopentane-1-carboxylate (PubChem CID 162833927) has the molecular formula C65H73NO11 and a molecular weight of 1044.29 g/mol. Its IUPAC name is [(1R,2S,3S,11S,12R,14S,16S)-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]cyclopentane-1-carboxylate.

Molecular Properties

• Compound Name: [(1R,2S,3S,11S,12R,14S,16S)-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]cyclopentane-1-carboxylate
• PubChem CID: 162833927
• Molecular Formula: C65H73NO11
• Molecular Weight: 1044.29 g/mol
• Exact Mass: 1043.52
• IUPAC Name: [(1R,2S,3S,11S,12R,14S,16S)-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]cyclopentane-1-carboxylate
• SMILES: CCOCCCNCc1cccc(-c2cc(O)cc3ccc(C4(C(=O)O[C@H]5C[C@@H]6c7cc(OC)c(O)cc7CC[C@H]6[C@@]6(/C=C/c7ccccc7)[C@H](CO)c7cc(O)c(OC)cc7C[C@@H]6[C@H](OC(C)=O)C5)CCCC4)cc23)c1
• InChI: InChI=1S/C65H73NO11/c1-5-75-26-12-25-66-38-42-15-11-16-43(27-42)51-33-48(69)28-44-17-19-47(32-50(44)51)64(22-9-10-23-64)63(72)77-49-34-54-52-37-62(74-4)58(70)30-45(52)18-20-55(54)65(24-21-41-13-7-6-8-14-41)56(60(35-49)76-40(2)68)29-46-31-61(73-3)59(71)36-53(46)57(65)39-67/h6-8,11,13-17,19,21,24,27-28,30-33,36-37,49,54-57,60,66-67,69-71H,5,9-10,12,18,20,22-23,25-26,29,34-35,38-39H2,1-4H3/b24-21+/t49-,54+,55+,56+,57+,60+,65+/m0/s1
• InChIKey: ICUGLFUTODTOFX-WWVYDBTGSA-N
• XLogP: 11.60
• TPSA: 173.24 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 17
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1044.29
LogP ≤ 5	11.60
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 [(1R,2S,3S,11S,12R,14S,16S)-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]cyclopentane-1-carboxylate?

The IUPAC name of [(1R,2S,3S,11S,12R,14S,16S)-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]cyclopentane-1-carboxylate (CID 162833927) is [(1R,2S,3S,11S,12R,14S,16S)-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]cyclopentane-1-carboxylate.

What is the SMILES notation for [(1R,2S,3S,11S,12R,14S,16S)-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]cyclopentane-1-carboxylate?

The canonical SMILES for [(1R,2S,3S,11S,12R,14S,16S)-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]cyclopentane-1-carboxylate is CCOCCCNCc1cccc(-c2cc(O)cc3ccc(C4(C(=O)O[C@H]5C[C@@H]6c7cc(OC)c(O)cc7CC[C@H]6[C@@]6(/C=C/c7ccccc7)[C@H](CO)c7cc(O)c(OC)cc7C[C@@H]6[C@H](OC(C)=O)C5)CCCC4)cc23)c1.

What is the InChIKey of [(1R,2S,3S,11S,12R,14S,16S)-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]cyclopentane-1-carboxylate?

The InChIKey is ICUGLFUTODTOFX-WWVYDBTGSA-N. The full InChI is InChI=1S/C65H73NO11/c1-5-75-26-12-25-66-38-42-15-11-16-43(27-42)51-33-48(69)28-44-17-19-47(32-50(44)51)64(22-9-10-23-64)63(72)77-49-34-54-52-37-62(74-4)58(70)30-45(52)18-20-55(54)65(24-21-41-13-7-6-8-14-41)56(60(35-49)76-40(2)68)29-46-31-61(73-3)59(71)36-53(46)57(65)39-67/h6-8,11,13-17,19,21,24,27-28,30-33,36-37,49,54-57,60,66-67,69-71H,5,9-10,12,18,20,22-23,25-26,29,34-35,38-39H2,1-4H3/b24-21+/t49-,54+,55+,56+,57+,60+,65+/m0/s1.

What are the key properties of [(1R,2S,3S,11S,12R,14S,16S)-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]cyclopentane-1-carboxylate?

[(1R,2S,3S,11S,12R,14S,16S)-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]cyclopentane-1-carboxylate has a molecular weight of 1044.29 g/mol, XLogP of 11.60, 17 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,2S,3S,11S,12R,14S,16S)-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]cyclopentane-1-carboxylate is sourced from PubChem (CID 162833927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).