(7S,10R,11S,12S,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 88548436

IUPAC(7S,10R,11S,12S,16R)-7,11-dihydroxy-8,8,10,12,16-pentamethyl-3-quinolin-7-yl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione
SMILESC[C@H]1CCC[C@@]2(C)OC2CC(c2ccc3cccnc3c2)OC(=O)C[C@H](O)C(C)(C)C(=O)[C@H](C)[C@H]1O
InChIInChI=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
InChIKeyVJSBAXNETLHRTF-XYYXXRHNSA-N
MW497.63 g/mol
LogP4.53
Rot. Bonds1

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

(7S,10R,11S,12S,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 88548436) has the molecular formula C29H39NO6 and a molecular weight of 497.63 g/mol. Its IUPAC name is (7S,10R,11S,12S,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(7S,10R,11S,12S,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 CID88548436
Molecular FormulaC29H39NO6
Molecular Weight497.63 g/mol
Exact Mass497.28
IUPAC Name(7S,10R,11S,12S,16R)-7,11-dihydroxy-8,8,10,12,16-pentamethyl-3-quinolin-7-yl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione
SMILESC[C@H]1CCC[C@@]2(C)OC2CC(c2ccc3cccnc3c2)OC(=O)C[C@H](O)C(C)(C)C(=O)[C@H](C)[C@H]1O
InChIInChI=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
InChIKeyVJSBAXNETLHRTF-XYYXXRHNSA-N
XLogP4.53
TPSA109.25 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.63
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of (7S,10R,11S,12S,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 (7S,10R,11S,12S,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 88548436) is (7S,10R,11S,12S,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 (7S,10R,11S,12S,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 (7S,10R,11S,12S,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 C[C@H]1CCC[C@@]2(C)OC2CC(c2ccc3cccnc3c2)OC(=O)C[C@H](O)C(C)(C)C(=O)[C@H](C)[C@H]1O.
What is the InChIKey of (7S,10R,11S,12S,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-XYYXXRHNSA-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 (7S,10R,11S,12S,16R)-7,11-dihydroxy-8,8,10,12,16-pentamethyl-3-quinolin-7-yl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione?
(7S,10R,11S,12S,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 (7S,10R,11S,12S,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 88548436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).