(1S,3S,11S,16R)-7,11-dihydroxy-8,8,10,12,16-pentamethyl-3-(4-methylquinolin-7-yl)-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione

C30H41NO6 — CID 59890424

About (1S,3S,11S,16R)-7,11-dihydroxy-8,8,10,12,16-pentamethyl-3-(4-methylquinolin-7-yl)-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione

(1S,3S,11S,16R)-7,11-dihydroxy-8,8,10,12,16-pentamethyl-3-(4-methylquinolin-7-yl)-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione (PubChem CID 59890424) has the molecular formula C30H41NO6 and a molecular weight of 511.66 g/mol. Its IUPAC name is (1S,3S,11S,16R)-7,11-dihydroxy-8,8,10,12,16-pentamethyl-3-(4-methylquinolin-7-yl)-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione.

Molecular Properties

• Compound Name: (1S,3S,11S,16R)-7,11-dihydroxy-8,8,10,12,16-pentamethyl-3-(4-methylquinolin-7-yl)-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione
• PubChem CID: 59890424
• Molecular Formula: C30H41NO6
• Molecular Weight: 511.66 g/mol
• Exact Mass: 511.29
• IUPAC Name: (1S,3S,11S,16R)-7,11-dihydroxy-8,8,10,12,16-pentamethyl-3-(4-methylquinolin-7-yl)-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione
• SMILES: Cc1ccnc2cc([C@@H]3C[C@@H]4O[C@]4(C)CCCC(C)[C@H](O)C(C)C(=O)C(C)(C)C(O)CC(=O)O3)ccc12
• InChI: InChI=1S/C30H41NO6/c1-17-11-13-31-22-14-20(9-10-21(17)22)23-15-25-30(6,37-25)12-7-8-18(2)27(34)19(3)28(35)29(4,5)24(32)16-26(33)36-23/h9-11,13-14,18-19,23-25,27,32,34H,7-8,12,15-16H2,1-6H3/t18?,19?,23-,24?,25-,27-,30+/m0/s1
• InChIKey: FGIXXHKASIFOEF-MDJRGWBLSA-N
• XLogP: 4.84
• TPSA: 109.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 1
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.66
LogP ≤ 5	4.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1S,3S,11S,16R)-7,11-dihydroxy-8,8,10,12,16-pentamethyl-3-(4-methylquinolin-7-yl)-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione?

The IUPAC name of (1S,3S,11S,16R)-7,11-dihydroxy-8,8,10,12,16-pentamethyl-3-(4-methylquinolin-7-yl)-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione (CID 59890424) is (1S,3S,11S,16R)-7,11-dihydroxy-8,8,10,12,16-pentamethyl-3-(4-methylquinolin-7-yl)-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione.

What is the SMILES notation for (1S,3S,11S,16R)-7,11-dihydroxy-8,8,10,12,16-pentamethyl-3-(4-methylquinolin-7-yl)-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione?

The canonical SMILES for (1S,3S,11S,16R)-7,11-dihydroxy-8,8,10,12,16-pentamethyl-3-(4-methylquinolin-7-yl)-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione is Cc1ccnc2cc([C@@H]3C[C@@H]4O[C@]4(C)CCCC(C)[C@H](O)C(C)C(=O)C(C)(C)C(O)CC(=O)O3)ccc12.

What is the InChIKey of (1S,3S,11S,16R)-7,11-dihydroxy-8,8,10,12,16-pentamethyl-3-(4-methylquinolin-7-yl)-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione?

The InChIKey is FGIXXHKASIFOEF-MDJRGWBLSA-N. The full InChI is InChI=1S/C30H41NO6/c1-17-11-13-31-22-14-20(9-10-21(17)22)23-15-25-30(6,37-25)12-7-8-18(2)27(34)19(3)28(35)29(4,5)24(32)16-26(33)36-23/h9-11,13-14,18-19,23-25,27,32,34H,7-8,12,15-16H2,1-6H3/t18?,19?,23-,24?,25-,27-,30+/m0/s1.

What are the key properties of (1S,3S,11S,16R)-7,11-dihydroxy-8,8,10,12,16-pentamethyl-3-(4-methylquinolin-7-yl)-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione?

(1S,3S,11S,16R)-7,11-dihydroxy-8,8,10,12,16-pentamethyl-3-(4-methylquinolin-7-yl)-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione has a molecular weight of 511.66 g/mol, XLogP of 4.84, 1 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,3S,11S,16R)-7,11-dihydroxy-8,8,10,12,16-pentamethyl-3-(4-methylquinolin-7-yl)-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione is sourced from PubChem (CID 59890424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).