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

C29H39NO6 — CID 59890446

About (1S,3S,11S,16R)-7,11-dihydroxy-8,8,10,12,16-pentamethyl-3-quinolin-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-quinolin-7-yl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione (PubChem CID 59890446) has the molecular formula C29H39NO6 and a molecular weight of 497.63 g/mol. Its IUPAC name is (1S,3S,11S,16R)-7,11-dihydroxy-8,8,10,12,16-pentamethyl-3-quinolin-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-quinolin-7-yl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione
• PubChem CID: 59890446
• Molecular Formula: C29H39NO6
• Molecular Weight: 497.63 g/mol
• Exact Mass: 497.28
• IUPAC Name: (1S,3S,11S,16R)-7,11-dihydroxy-8,8,10,12,16-pentamethyl-3-quinolin-7-yl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione
• SMILES: CC1CCC[C@@]2(C)O[C@H]2C[C@@H](c2ccc3cccnc3c2)OC(=O)CC(O)C(C)(C)C(=O)C(C)[C@H]1O
• InChI: InChI=1S/C29H39NO6/c1-17-8-6-12-29(5)24(36-29)15-22(20-11-10-19-9-7-13-30-21(19)14-20)35-25(32)16-23(31)28(3,4)27(34)18(2)26(17)33/h7,9-11,13-14,17-18,22-24,26,31,33H,6,8,12,15-16H2,1-5H3/t17?,18?,22-,23?,24-,26-,29+/m0/s1
• InChIKey: VJSBAXNETLHRTF-DEISPPAYSA-N
• XLogP: 4.53
• TPSA: 109.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 1
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	497.63
LogP ≤ 5	4.53
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-quinolin-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-quinolin-7-yl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione (CID 59890446) is (1S,3S,11S,16R)-7,11-dihydroxy-8,8,10,12,16-pentamethyl-3-quinolin-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-quinolin-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-quinolin-7-yl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione is CC1CCC[C@@]2(C)O[C@H]2C[C@@H](c2ccc3cccnc3c2)OC(=O)CC(O)C(C)(C)C(=O)C(C)[C@H]1O.

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

The InChIKey is VJSBAXNETLHRTF-DEISPPAYSA-N. The full InChI is InChI=1S/C29H39NO6/c1-17-8-6-12-29(5)24(36-29)15-22(20-11-10-19-9-7-13-30-21(19)14-20)35-25(32)16-23(31)28(3,4)27(34)18(2)26(17)33/h7,9-11,13-14,17-18,22-24,26,31,33H,6,8,12,15-16H2,1-5H3/t17?,18?,22-,23?,24-,26-,29+/m0/s1.

What are the key properties of (1S,3S,11S,16R)-7,11-dihydroxy-8,8,10,12,16-pentamethyl-3-quinolin-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-quinolin-7-yl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione has a molecular weight of 497.63 g/mol, XLogP of 4.53, 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-quinolin-7-yl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione is sourced from PubChem (CID 59890446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).