(1S,7S,16S,18S)-11-hydroxy-7-(2-hydroxypropan-2-yl)-16-methoxy-20,20-dimethyl-18-(3-methylbut-2-enyl)-3,8,19-trioxahexacyclo[14.4.1.02,14.02,18.04,12.05,9]henicosa-4(12),5(9),10,14-tetraene-13,17-dione

C29H34O8 — CID 101440314

About (1S,7S,16S,18S)-11-hydroxy-7-(2-hydroxypropan-2-yl)-16-methoxy-20,20-dimethyl-18-(3-methylbut-2-enyl)-3,8,19-trioxahexacyclo[14.4.1.02,14.02,18.04,12.05,9]henicosa-4(12),5(9),10,14-tetraene-13,17-dione

(1S,7S,16S,18S)-11-hydroxy-7-(2-hydroxypropan-2-yl)-16-methoxy-20,20-dimethyl-18-(3-methylbut-2-enyl)-3,8,19-trioxahexacyclo[14.4.1.02,14.02,18.04,12.05,9]henicosa-4(12),5(9),10,14-tetraene-13,17-dione (PubChem CID 101440314) has the molecular formula C29H34O8 and a molecular weight of 510.58 g/mol. Its IUPAC name is (1S,7S,16S,18S)-11-hydroxy-7-(2-hydroxypropan-2-yl)-16-methoxy-20,20-dimethyl-18-(3-methylbut-2-enyl)-3,8,19-trioxahexacyclo[14.4.1.02,14.02,18.04,12.05,9]henicosa-4(12),5(9),10,14-tetraene-13,17-dione.

Molecular Properties

• Compound Name: (1S,7S,16S,18S)-11-hydroxy-7-(2-hydroxypropan-2-yl)-16-methoxy-20,20-dimethyl-18-(3-methylbut-2-enyl)-3,8,19-trioxahexacyclo[14.4.1.02,14.02,18.04,12.05,9]henicosa-4(12),5(9),10,14-tetraene-13,17-dione
• PubChem CID: 101440314
• Molecular Formula: C29H34O8
• Molecular Weight: 510.58 g/mol
• Exact Mass: 510.23
• IUPAC Name: (1S,7S,16S,18S)-11-hydroxy-7-(2-hydroxypropan-2-yl)-16-methoxy-20,20-dimethyl-18-(3-methylbut-2-enyl)-3,8,19-trioxahexacyclo[14.4.1.02,14.02,18.04,12.05,9]henicosa-4(12),5(9),10,14-tetraene-13,17-dione
• SMILES: CO[C@]12C=C3C(=O)c4c(O)cc5c(c4OC34C(C1)C(C)(C)O[C@]4(CC=C(C)C)C2=O)C[C@@H](C(C)(C)O)O5
• InChI: InChI=1S/C29H34O8/c1-14(2)8-9-28-24(32)27(34-7)12-16-22(31)21-17(30)11-18-15(10-20(35-18)25(3,4)33)23(21)36-29(16,28)19(13-27)26(5,6)37-28/h8,11-12,19-20,30,33H,9-10,13H2,1-7H3/t19?,20-,27+,28+,29?/m0/s1
• InChIKey: HGIQZTZVSSLLND-VMFCDRGBSA-N
• XLogP: 3.60
• TPSA: 111.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.58
LogP ≤ 5	3.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S,7S,16S,18S)-11-hydroxy-7-(2-hydroxypropan-2-yl)-16-methoxy-20,20-dimethyl-18-(3-methylbut-2-enyl)-3,8,19-trioxahexacyclo[14.4.1.02,14.02,18.04,12.05,9]henicosa-4(12),5(9),10,14-tetraene-13,17-dione?

The IUPAC name of (1S,7S,16S,18S)-11-hydroxy-7-(2-hydroxypropan-2-yl)-16-methoxy-20,20-dimethyl-18-(3-methylbut-2-enyl)-3,8,19-trioxahexacyclo[14.4.1.02,14.02,18.04,12.05,9]henicosa-4(12),5(9),10,14-tetraene-13,17-dione (CID 101440314) is (1S,7S,16S,18S)-11-hydroxy-7-(2-hydroxypropan-2-yl)-16-methoxy-20,20-dimethyl-18-(3-methylbut-2-enyl)-3,8,19-trioxahexacyclo[14.4.1.02,14.02,18.04,12.05,9]henicosa-4(12),5(9),10,14-tetraene-13,17-dione.

What is the SMILES notation for (1S,7S,16S,18S)-11-hydroxy-7-(2-hydroxypropan-2-yl)-16-methoxy-20,20-dimethyl-18-(3-methylbut-2-enyl)-3,8,19-trioxahexacyclo[14.4.1.02,14.02,18.04,12.05,9]henicosa-4(12),5(9),10,14-tetraene-13,17-dione?

The canonical SMILES for (1S,7S,16S,18S)-11-hydroxy-7-(2-hydroxypropan-2-yl)-16-methoxy-20,20-dimethyl-18-(3-methylbut-2-enyl)-3,8,19-trioxahexacyclo[14.4.1.02,14.02,18.04,12.05,9]henicosa-4(12),5(9),10,14-tetraene-13,17-dione is CO[C@]12C=C3C(=O)c4c(O)cc5c(c4OC34C(C1)C(C)(C)O[C@]4(CC=C(C)C)C2=O)C[C@@H](C(C)(C)O)O5.

What is the InChIKey of (1S,7S,16S,18S)-11-hydroxy-7-(2-hydroxypropan-2-yl)-16-methoxy-20,20-dimethyl-18-(3-methylbut-2-enyl)-3,8,19-trioxahexacyclo[14.4.1.02,14.02,18.04,12.05,9]henicosa-4(12),5(9),10,14-tetraene-13,17-dione?

The InChIKey is HGIQZTZVSSLLND-VMFCDRGBSA-N. The full InChI is InChI=1S/C29H34O8/c1-14(2)8-9-28-24(32)27(34-7)12-16-22(31)21-17(30)11-18-15(10-20(35-18)25(3,4)33)23(21)36-29(16,28)19(13-27)26(5,6)37-28/h8,11-12,19-20,30,33H,9-10,13H2,1-7H3/t19?,20-,27+,28+,29?/m0/s1.

What are the key properties of (1S,7S,16S,18S)-11-hydroxy-7-(2-hydroxypropan-2-yl)-16-methoxy-20,20-dimethyl-18-(3-methylbut-2-enyl)-3,8,19-trioxahexacyclo[14.4.1.02,14.02,18.04,12.05,9]henicosa-4(12),5(9),10,14-tetraene-13,17-dione?

(1S,7S,16S,18S)-11-hydroxy-7-(2-hydroxypropan-2-yl)-16-methoxy-20,20-dimethyl-18-(3-methylbut-2-enyl)-3,8,19-trioxahexacyclo[14.4.1.02,14.02,18.04,12.05,9]henicosa-4(12),5(9),10,14-tetraene-13,17-dione has a molecular weight of 510.58 g/mol, XLogP of 3.60, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,7S,16S,18S)-11-hydroxy-7-(2-hydroxypropan-2-yl)-16-methoxy-20,20-dimethyl-18-(3-methylbut-2-enyl)-3,8,19-trioxahexacyclo[14.4.1.02,14.02,18.04,12.05,9]henicosa-4(12),5(9),10,14-tetraene-13,17-dione is sourced from PubChem (CID 101440314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).