(1S,2S,4R,6S,8S,9S,11S,12S,13R)-6-[4-[(E)-2-(3-aminophenyl)ethenyl]phenyl]-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one;(1S,2S,4R,6R,8S,9S,11S,12S,13R)-6-[4-[(E)-2-(3-aminophenyl)ethenyl]phenyl]-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one;methane;4-[(E)-2-(3-methylphenyl)ethenyl]benzaldehyde;(8S,9S,10R,11S,13S,14S,16R,17S)-11,16,17-trihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one

C110H124N2O19 — CID 158389813

About (1S,2S,4R,6S,8S,9S,11S,12S,13R)-6-[4-[(E)-2-(3-aminophenyl)ethenyl]phenyl]-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one;(1S,2S,4R,6R,8S,9S,11S,12S,13R)-6-[4-[(E)-2-(3-aminophenyl)ethenyl]phenyl]-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one;methane;4-[(E)-2-(3-methylphenyl)ethenyl]benzaldehyde;(8S,9S,10R,11S,13S,14S,16R,17S)-11,16,17-trihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one

(1S,2S,4R,6S,8S,9S,11S,12S,13R)-6-[4-[(E)-2-(3-aminophenyl)ethenyl]phenyl]-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one;(1S,2S,4R,6R,8S,9S,11S,12S,13R)-6-[4-[(E)-2-(3-aminophenyl)ethenyl]phenyl]-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one;methane;4-[(E)-2-(3-methylphenyl)ethenyl]benzaldehyde;(8S,9S,10R,11S,13S,14S,16R,17S)-11,16,17-trihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one (PubChem CID 158389813) has the molecular formula C110H124N2O19 and a molecular weight of 1778.20 g/mol. Its IUPAC name is (1S,2S,4R,6S,8S,9S,11S,12S,13R)-6-[4-[(E)-2-(3-aminophenyl)ethenyl]phenyl]-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one;(1S,2S,4R,6R,8S,9S,11S,12S,13R)-6-[4-[(E)-2-(3-aminophenyl)ethenyl]phenyl]-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one;methane;4-[(E)-2-(3-methylphenyl)ethenyl]benzaldehyde;(8S,9S,10R,11S,13S,14S,16R,17S)-11,16,17-trihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one.

Molecular Properties

• Compound Name: (1S,2S,4R,6S,8S,9S,11S,12S,13R)-6-[4-[(E)-2-(3-aminophenyl)ethenyl]phenyl]-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one;(1S,2S,4R,6R,8S,9S,11S,12S,13R)-6-[4-[(E)-2-(3-aminophenyl)ethenyl]phenyl]-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one;methane;4-[(E)-2-(3-methylphenyl)ethenyl]benzaldehyde;(8S,9S,10R,11S,13S,14S,16R,17S)-11,16,17-trihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one
• PubChem CID: 158389813
• Molecular Formula: C110H124N2O19
• Molecular Weight: 1778.20 g/mol
• Exact Mass: 1776.88
• IUPAC Name: (1S,2S,4R,6S,8S,9S,11S,12S,13R)-6-[4-[(E)-2-(3-aminophenyl)ethenyl]phenyl]-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one;(1S,2S,4R,6R,8S,9S,11S,12S,13R)-6-[4-[(E)-2-(3-aminophenyl)ethenyl]phenyl]-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one;methane;4-[(E)-2-(3-methylphenyl)ethenyl]benzaldehyde;(8S,9S,10R,11S,13S,14S,16R,17S)-11,16,17-trihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one
• SMILES: C.C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1C[C@@H](O)[C@]2(O)C(=O)CO.C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1C[C@H]1O[C@@H](c3ccc(/C=C/c4cccc(N)c4)cc3)O[C@]12C(=O)CO.C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1C[C@H]1O[C@H](c3ccc(/C=C/c4cccc(N)c4)cc3)O[C@]12C(=O)CO.Cc1cccc(/C=C/c2ccc(C=O)cc2)c1
• InChI: InChI=1S/2C36H39NO6.C21H28O6.C16H14O.CH4/c2*1-34-15-14-26(39)17-24(34)12-13-27-28-18-31-36(30(41)20-38,35(28,2)19-29(40)32(27)34)43-33(42-31)23-10-8-21(9-11-23)6-7-22-4-3-5-25(37)16-22;1-19-6-5-12(23)7-11(19)3-4-13-14-8-16(25)21(27,17(26)10-22)20(14,2)9-15(24)18(13)19;1-13-3-2-4-15(11-13)8-5-14-6-9-16(12-17)10-7-14;/h2*3-11,14-17,27-29,31-33,38,40H,12-13,18-20,37H2,1-2H3;5-7,13-16,18,22,24-25,27H,3-4,8-10H2,1-2H3;2-12H,1H3;1H4/b2*7-6+;;8-5+;/t27-,28-,29-,31+,32+,33+,34-,35-,36+;27-,28-,29-,31+,32+,33-,34-,35-,36+;13-,14-,15-,16+,18+,19-,20-,21-;;/m000../s1
• InChIKey: GWUVUCQNUZOXBL-TZJPESHTSA-N
• XLogP: 15.23
• TPSA: 370.29 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 21
• Rotatable Bonds: 15
• Heavy Atoms: 131
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1778.20
LogP ≤ 5	15.23
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1S,2S,4R,6S,8S,9S,11S,12S,13R)-6-[4-[(E)-2-(3-aminophenyl)ethenyl]phenyl]-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one;(1S,2S,4R,6R,8S,9S,11S,12S,13R)-6-[4-[(E)-2-(3-aminophenyl)ethenyl]phenyl]-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one;methane;4-[(E)-2-(3-methylphenyl)ethenyl]benzaldehyde;(8S,9S,10R,11S,13S,14S,16R,17S)-11,16,17-trihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one?

The IUPAC name of (1S,2S,4R,6S,8S,9S,11S,12S,13R)-6-[4-[(E)-2-(3-aminophenyl)ethenyl]phenyl]-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one;(1S,2S,4R,6R,8S,9S,11S,12S,13R)-6-[4-[(E)-2-(3-aminophenyl)ethenyl]phenyl]-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one;methane;4-[(E)-2-(3-methylphenyl)ethenyl]benzaldehyde;(8S,9S,10R,11S,13S,14S,16R,17S)-11,16,17-trihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one (CID 158389813) is (1S,2S,4R,6S,8S,9S,11S,12S,13R)-6-[4-[(E)-2-(3-aminophenyl)ethenyl]phenyl]-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one;(1S,2S,4R,6R,8S,9S,11S,12S,13R)-6-[4-[(E)-2-(3-aminophenyl)ethenyl]phenyl]-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one;methane;4-[(E)-2-(3-methylphenyl)ethenyl]benzaldehyde;(8S,9S,10R,11S,13S,14S,16R,17S)-11,16,17-trihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one.

What is the SMILES notation for (1S,2S,4R,6S,8S,9S,11S,12S,13R)-6-[4-[(E)-2-(3-aminophenyl)ethenyl]phenyl]-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one;(1S,2S,4R,6R,8S,9S,11S,12S,13R)-6-[4-[(E)-2-(3-aminophenyl)ethenyl]phenyl]-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one;methane;4-[(E)-2-(3-methylphenyl)ethenyl]benzaldehyde;(8S,9S,10R,11S,13S,14S,16R,17S)-11,16,17-trihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one?

The canonical SMILES for (1S,2S,4R,6S,8S,9S,11S,12S,13R)-6-[4-[(E)-2-(3-aminophenyl)ethenyl]phenyl]-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one;(1S,2S,4R,6R,8S,9S,11S,12S,13R)-6-[4-[(E)-2-(3-aminophenyl)ethenyl]phenyl]-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one;methane;4-[(E)-2-(3-methylphenyl)ethenyl]benzaldehyde;(8S,9S,10R,11S,13S,14S,16R,17S)-11,16,17-trihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one is C.C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1C[C@@H](O)[C@]2(O)C(=O)CO.C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1C[C@H]1O[C@@H](c3ccc(/C=C/c4cccc(N)c4)cc3)O[C@]12C(=O)CO.C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1C[C@H]1O[C@H](c3ccc(/C=C/c4cccc(N)c4)cc3)O[C@]12C(=O)CO.Cc1cccc(/C=C/c2ccc(C=O)cc2)c1.

What is the InChIKey of (1S,2S,4R,6S,8S,9S,11S,12S,13R)-6-[4-[(E)-2-(3-aminophenyl)ethenyl]phenyl]-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one;(1S,2S,4R,6R,8S,9S,11S,12S,13R)-6-[4-[(E)-2-(3-aminophenyl)ethenyl]phenyl]-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one;methane;4-[(E)-2-(3-methylphenyl)ethenyl]benzaldehyde;(8S,9S,10R,11S,13S,14S,16R,17S)-11,16,17-trihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one?

The InChIKey is GWUVUCQNUZOXBL-TZJPESHTSA-N. The full InChI is InChI=1S/2C36H39NO6.C21H28O6.C16H14O.CH4/c2*1-34-15-14-26(39)17-24(34)12-13-27-28-18-31-36(30(41)20-38,35(28,2)19-29(40)32(27)34)43-33(42-31)23-10-8-21(9-11-23)6-7-22-4-3-5-25(37)16-22;1-19-6-5-12(23)7-11(19)3-4-13-14-8-16(25)21(27,17(26)10-22)20(14,2)9-15(24)18(13)19;1-13-3-2-4-15(11-13)8-5-14-6-9-16(12-17)10-7-14;/h2*3-11,14-17,27-29,31-33,38,40H,12-13,18-20,37H2,1-2H3;5-7,13-16,18,22,24-25,27H,3-4,8-10H2,1-2H3;2-12H,1H3;1H4/b2*7-6+;;8-5+;/t27-,28-,29-,31+,32+,33+,34-,35-,36+;27-,28-,29-,31+,32+,33-,34-,35-,36+;13-,14-,15-,16+,18+,19-,20-,21-;;/m000../s1.

What are the key properties of (1S,2S,4R,6S,8S,9S,11S,12S,13R)-6-[4-[(E)-2-(3-aminophenyl)ethenyl]phenyl]-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one;(1S,2S,4R,6R,8S,9S,11S,12S,13R)-6-[4-[(E)-2-(3-aminophenyl)ethenyl]phenyl]-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one;methane;4-[(E)-2-(3-methylphenyl)ethenyl]benzaldehyde;(8S,9S,10R,11S,13S,14S,16R,17S)-11,16,17-trihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one?

(1S,2S,4R,6S,8S,9S,11S,12S,13R)-6-[4-[(E)-2-(3-aminophenyl)ethenyl]phenyl]-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one;(1S,2S,4R,6R,8S,9S,11S,12S,13R)-6-[4-[(E)-2-(3-aminophenyl)ethenyl]phenyl]-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one;methane;4-[(E)-2-(3-methylphenyl)ethenyl]benzaldehyde;(8S,9S,10R,11S,13S,14S,16R,17S)-11,16,17-trihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one has a molecular weight of 1778.20 g/mol, XLogP of 15.23, 15 rotatable bonds, 10 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2S,4R,6S,8S,9S,11S,12S,13R)-6-[4-[(E)-2-(3-aminophenyl)ethenyl]phenyl]-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one;(1S,2S,4R,6R,8S,9S,11S,12S,13R)-6-[4-[(E)-2-(3-aminophenyl)ethenyl]phenyl]-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one;methane;4-[(E)-2-(3-methylphenyl)ethenyl]benzaldehyde;(8S,9S,10R,11S,13S,14S,16R,17S)-11,16,17-trihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 158389813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).