4-[(1R,2R,7S,14S,15S,16S,18S)-11,15-dihydroxy-16-methoxy-6,6,7,20,20-pentamethyl-10-(3-methylbut-2-enyl)-13,17-dioxo-3,8,19-trioxahexacyclo[14.4.1.02,14.02,18.04,12.05,9]henicosa-4(12),5(9),10-trien-18-yl]-2-methylbut-2-enoic acid

C34H42O10 — CID 162994525

About 4-[(1R,2R,7S,14S,15S,16S,18S)-11,15-dihydroxy-16-methoxy-6,6,7,20,20-pentamethyl-10-(3-methylbut-2-enyl)-13,17-dioxo-3,8,19-trioxahexacyclo[14.4.1.02,14.02,18.04,12.05,9]henicosa-4(12),5(9),10-trien-18-yl]-2-methylbut-2-enoic acid

4-[(1R,2R,7S,14S,15S,16S,18S)-11,15-dihydroxy-16-methoxy-6,6,7,20,20-pentamethyl-10-(3-methylbut-2-enyl)-13,17-dioxo-3,8,19-trioxahexacyclo[14.4.1.02,14.02,18.04,12.05,9]henicosa-4(12),5(9),10-trien-18-yl]-2-methylbut-2-enoic acid (PubChem CID 162994525) has the molecular formula C34H42O10 and a molecular weight of 610.70 g/mol. Its IUPAC name is 4-[(1R,2R,7S,14S,15S,16S,18S)-11,15-dihydroxy-16-methoxy-6,6,7,20,20-pentamethyl-10-(3-methylbut-2-enyl)-13,17-dioxo-3,8,19-trioxahexacyclo[14.4.1.02,14.02,18.04,12.05,9]henicosa-4(12),5(9),10-trien-18-yl]-2-methylbut-2-enoic acid.

Molecular Properties

• Compound Name: 4-[(1R,2R,7S,14S,15S,16S,18S)-11,15-dihydroxy-16-methoxy-6,6,7,20,20-pentamethyl-10-(3-methylbut-2-enyl)-13,17-dioxo-3,8,19-trioxahexacyclo[14.4.1.02,14.02,18.04,12.05,9]henicosa-4(12),5(9),10-trien-18-yl]-2-methylbut-2-enoic acid
• PubChem CID: 162994525
• Molecular Formula: C34H42O10
• Molecular Weight: 610.70 g/mol
• Exact Mass: 610.28
• IUPAC Name: 4-[(1R,2R,7S,14S,15S,16S,18S)-11,15-dihydroxy-16-methoxy-6,6,7,20,20-pentamethyl-10-(3-methylbut-2-enyl)-13,17-dioxo-3,8,19-trioxahexacyclo[14.4.1.02,14.02,18.04,12.05,9]henicosa-4(12),5(9),10-trien-18-yl]-2-methylbut-2-enoic acid
• SMILES: CO[C@]12C[C@@H]3C(C)(C)O[C@](CC=C(C)C(=O)O)(C1=O)[C@@]31Oc3c(c(O)c(CC=C(C)C)c4c3C(C)(C)[C@H](C)O4)C(=O)[C@H]1[C@@H]2O
• InChI: InChI=1S/C34H42O10/c1-15(2)10-11-18-23(35)20-24(36)21-27(37)32(41-9)14-19-31(7,8)44-33(29(32)40,13-12-16(3)28(38)39)34(19,21)43-26(20)22-25(18)42-17(4)30(22,5)6/h10,12,17,19,21,27,35,37H,11,13-14H2,1-9H3,(H,38,39)/t17-,19+,21-,27-,32-,33+,34+/m0/s1
• InChIKey: RBOHAEQJEXPWDA-NVSAXDOFSA-N
• XLogP: 4.21
• TPSA: 148.82 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	610.70
LogP ≤ 5	4.21
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[(1R,2R,7S,14S,15S,16S,18S)-11,15-dihydroxy-16-methoxy-6,6,7,20,20-pentamethyl-10-(3-methylbut-2-enyl)-13,17-dioxo-3,8,19-trioxahexacyclo[14.4.1.02,14.02,18.04,12.05,9]henicosa-4(12),5(9),10-trien-18-yl]-2-methylbut-2-enoic acid?

The IUPAC name of 4-[(1R,2R,7S,14S,15S,16S,18S)-11,15-dihydroxy-16-methoxy-6,6,7,20,20-pentamethyl-10-(3-methylbut-2-enyl)-13,17-dioxo-3,8,19-trioxahexacyclo[14.4.1.02,14.02,18.04,12.05,9]henicosa-4(12),5(9),10-trien-18-yl]-2-methylbut-2-enoic acid (CID 162994525) is 4-[(1R,2R,7S,14S,15S,16S,18S)-11,15-dihydroxy-16-methoxy-6,6,7,20,20-pentamethyl-10-(3-methylbut-2-enyl)-13,17-dioxo-3,8,19-trioxahexacyclo[14.4.1.02,14.02,18.04,12.05,9]henicosa-4(12),5(9),10-trien-18-yl]-2-methylbut-2-enoic acid.

What is the SMILES notation for 4-[(1R,2R,7S,14S,15S,16S,18S)-11,15-dihydroxy-16-methoxy-6,6,7,20,20-pentamethyl-10-(3-methylbut-2-enyl)-13,17-dioxo-3,8,19-trioxahexacyclo[14.4.1.02,14.02,18.04,12.05,9]henicosa-4(12),5(9),10-trien-18-yl]-2-methylbut-2-enoic acid?

The canonical SMILES for 4-[(1R,2R,7S,14S,15S,16S,18S)-11,15-dihydroxy-16-methoxy-6,6,7,20,20-pentamethyl-10-(3-methylbut-2-enyl)-13,17-dioxo-3,8,19-trioxahexacyclo[14.4.1.02,14.02,18.04,12.05,9]henicosa-4(12),5(9),10-trien-18-yl]-2-methylbut-2-enoic acid is CO[C@]12C[C@@H]3C(C)(C)O[C@](CC=C(C)C(=O)O)(C1=O)[C@@]31Oc3c(c(O)c(CC=C(C)C)c4c3C(C)(C)[C@H](C)O4)C(=O)[C@H]1[C@@H]2O.

What is the InChIKey of 4-[(1R,2R,7S,14S,15S,16S,18S)-11,15-dihydroxy-16-methoxy-6,6,7,20,20-pentamethyl-10-(3-methylbut-2-enyl)-13,17-dioxo-3,8,19-trioxahexacyclo[14.4.1.02,14.02,18.04,12.05,9]henicosa-4(12),5(9),10-trien-18-yl]-2-methylbut-2-enoic acid?

The InChIKey is RBOHAEQJEXPWDA-NVSAXDOFSA-N. The full InChI is InChI=1S/C34H42O10/c1-15(2)10-11-18-23(35)20-24(36)21-27(37)32(41-9)14-19-31(7,8)44-33(29(32)40,13-12-16(3)28(38)39)34(19,21)43-26(20)22-25(18)42-17(4)30(22,5)6/h10,12,17,19,21,27,35,37H,11,13-14H2,1-9H3,(H,38,39)/t17-,19+,21-,27-,32-,33+,34+/m0/s1.

What are the key properties of 4-[(1R,2R,7S,14S,15S,16S,18S)-11,15-dihydroxy-16-methoxy-6,6,7,20,20-pentamethyl-10-(3-methylbut-2-enyl)-13,17-dioxo-3,8,19-trioxahexacyclo[14.4.1.02,14.02,18.04,12.05,9]henicosa-4(12),5(9),10-trien-18-yl]-2-methylbut-2-enoic acid?

4-[(1R,2R,7S,14S,15S,16S,18S)-11,15-dihydroxy-16-methoxy-6,6,7,20,20-pentamethyl-10-(3-methylbut-2-enyl)-13,17-dioxo-3,8,19-trioxahexacyclo[14.4.1.02,14.02,18.04,12.05,9]henicosa-4(12),5(9),10-trien-18-yl]-2-methylbut-2-enoic acid has a molecular weight of 610.70 g/mol, XLogP of 4.21, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(1R,2R,7S,14S,15S,16S,18S)-11,15-dihydroxy-16-methoxy-6,6,7,20,20-pentamethyl-10-(3-methylbut-2-enyl)-13,17-dioxo-3,8,19-trioxahexacyclo[14.4.1.02,14.02,18.04,12.05,9]henicosa-4(12),5(9),10-trien-18-yl]-2-methylbut-2-enoic acid is sourced from PubChem (CID 162994525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).