4-[(1R,2R,15S,16R,17R,19S)-5-[(2S)-2,3-dihydroxy-3-methylbutyl]-12-hydroxy-16-methoxy-8,8,21,21-tetramethyl-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4(13),5,9,11-tetraen-19-yl]-2-methylbut-2-enoic acid

C34H42O11 — CID 162845104

About 4-[(1R,2R,15S,16R,17R,19S)-5-[(2S)-2,3-dihydroxy-3-methylbutyl]-12-hydroxy-16-methoxy-8,8,21,21-tetramethyl-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4(13),5,9,11-tetraen-19-yl]-2-methylbut-2-enoic acid

4-[(1R,2R,15S,16R,17R,19S)-5-[(2S)-2,3-dihydroxy-3-methylbutyl]-12-hydroxy-16-methoxy-8,8,21,21-tetramethyl-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4(13),5,9,11-tetraen-19-yl]-2-methylbut-2-enoic acid (PubChem CID 162845104) has the molecular formula C34H42O11 and a molecular weight of 626.70 g/mol. Its IUPAC name is 4-[(1R,2R,15S,16R,17R,19S)-5-[(2S)-2,3-dihydroxy-3-methylbutyl]-12-hydroxy-16-methoxy-8,8,21,21-tetramethyl-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4(13),5,9,11-tetraen-19-yl]-2-methylbut-2-enoic acid.

Molecular Properties

• Compound Name: 4-[(1R,2R,15S,16R,17R,19S)-5-[(2S)-2,3-dihydroxy-3-methylbutyl]-12-hydroxy-16-methoxy-8,8,21,21-tetramethyl-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4(13),5,9,11-tetraen-19-yl]-2-methylbut-2-enoic acid
• PubChem CID: 162845104
• Molecular Formula: C34H42O11
• Molecular Weight: 626.70 g/mol
• Exact Mass: 626.27
• IUPAC Name: 4-[(1R,2R,15S,16R,17R,19S)-5-[(2S)-2,3-dihydroxy-3-methylbutyl]-12-hydroxy-16-methoxy-8,8,21,21-tetramethyl-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4(13),5,9,11-tetraen-19-yl]-2-methylbut-2-enoic acid
• SMILES: CO[C@@H]1[C@H]2C[C@@H]3C(C)(C)O[C@](CC=C(C)C(=O)O)(C2=O)[C@@]32Oc3c(C[C@H](O)C(C)(C)O)c4c(c(O)c3C(=O)[C@@H]12)C=CC(C)(C)O4
• InChI: InChI=1S/C34H42O11/c1-15(29(39)40)9-12-33-28(38)18-13-19(32(6,7)45-33)34(33)22(27(18)42-8)24(37)21-23(36)16-10-11-30(2,3)43-25(16)17(26(21)44-34)14-20(35)31(4,5)41/h9-11,18-20,22,27,35-36,41H,12-14H2,1-8H3,(H,39,40)/t18-,19-,20+,22+,27-,33-,34-/m1/s1
• InChIKey: YACUINUOCLLMGT-LOFBERKHSA-N
• XLogP: 3.38
• TPSA: 169.05 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	626.70
LogP ≤ 5	3.38
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[(1R,2R,15S,16R,17R,19S)-5-[(2S)-2,3-dihydroxy-3-methylbutyl]-12-hydroxy-16-methoxy-8,8,21,21-tetramethyl-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4(13),5,9,11-tetraen-19-yl]-2-methylbut-2-enoic acid?

The IUPAC name of 4-[(1R,2R,15S,16R,17R,19S)-5-[(2S)-2,3-dihydroxy-3-methylbutyl]-12-hydroxy-16-methoxy-8,8,21,21-tetramethyl-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4(13),5,9,11-tetraen-19-yl]-2-methylbut-2-enoic acid (CID 162845104) is 4-[(1R,2R,15S,16R,17R,19S)-5-[(2S)-2,3-dihydroxy-3-methylbutyl]-12-hydroxy-16-methoxy-8,8,21,21-tetramethyl-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4(13),5,9,11-tetraen-19-yl]-2-methylbut-2-enoic acid.

What is the SMILES notation for 4-[(1R,2R,15S,16R,17R,19S)-5-[(2S)-2,3-dihydroxy-3-methylbutyl]-12-hydroxy-16-methoxy-8,8,21,21-tetramethyl-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4(13),5,9,11-tetraen-19-yl]-2-methylbut-2-enoic acid?

The canonical SMILES for 4-[(1R,2R,15S,16R,17R,19S)-5-[(2S)-2,3-dihydroxy-3-methylbutyl]-12-hydroxy-16-methoxy-8,8,21,21-tetramethyl-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4(13),5,9,11-tetraen-19-yl]-2-methylbut-2-enoic acid is CO[C@@H]1[C@H]2C[C@@H]3C(C)(C)O[C@](CC=C(C)C(=O)O)(C2=O)[C@@]32Oc3c(C[C@H](O)C(C)(C)O)c4c(c(O)c3C(=O)[C@@H]12)C=CC(C)(C)O4.

What is the InChIKey of 4-[(1R,2R,15S,16R,17R,19S)-5-[(2S)-2,3-dihydroxy-3-methylbutyl]-12-hydroxy-16-methoxy-8,8,21,21-tetramethyl-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4(13),5,9,11-tetraen-19-yl]-2-methylbut-2-enoic acid?

The InChIKey is YACUINUOCLLMGT-LOFBERKHSA-N. The full InChI is InChI=1S/C34H42O11/c1-15(29(39)40)9-12-33-28(38)18-13-19(32(6,7)45-33)34(33)22(27(18)42-8)24(37)21-23(36)16-10-11-30(2,3)43-25(16)17(26(21)44-34)14-20(35)31(4,5)41/h9-11,18-20,22,27,35-36,41H,12-14H2,1-8H3,(H,39,40)/t18-,19-,20+,22+,27-,33-,34-/m1/s1.

What are the key properties of 4-[(1R,2R,15S,16R,17R,19S)-5-[(2S)-2,3-dihydroxy-3-methylbutyl]-12-hydroxy-16-methoxy-8,8,21,21-tetramethyl-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4(13),5,9,11-tetraen-19-yl]-2-methylbut-2-enoic acid?

4-[(1R,2R,15S,16R,17R,19S)-5-[(2S)-2,3-dihydroxy-3-methylbutyl]-12-hydroxy-16-methoxy-8,8,21,21-tetramethyl-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4(13),5,9,11-tetraen-19-yl]-2-methylbut-2-enoic acid has a molecular weight of 626.70 g/mol, XLogP of 3.38, 7 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(1R,2R,15S,16R,17R,19S)-5-[(2S)-2,3-dihydroxy-3-methylbutyl]-12-hydroxy-16-methoxy-8,8,21,21-tetramethyl-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4(13),5,9,11-tetraen-19-yl]-2-methylbut-2-enoic acid is sourced from PubChem (CID 162845104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).