(1R,4R,5R,13R,19R)-11-(furan-2-ylmethylidene)-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosan-10-one

C35H50O3 — CID 171156927

About (1R,4R,5R,13R,19R)-11-(furan-2-ylmethylidene)-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosan-10-one

(1R,4R,5R,13R,19R)-11-(furan-2-ylmethylidene)-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosan-10-one (PubChem CID 171156927) has the molecular formula C35H50O3 and a molecular weight of 518.78 g/mol. Its IUPAC name is (1R,4R,5R,13R,19R)-11-(furan-2-ylmethylidene)-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosan-10-one.

Molecular Properties

• Compound Name: (1R,4R,5R,13R,19R)-11-(furan-2-ylmethylidene)-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosan-10-one
• PubChem CID: 171156927
• Molecular Formula: C35H50O3
• Molecular Weight: 518.78 g/mol
• Exact Mass: 518.38
• IUPAC Name: (1R,4R,5R,13R,19R)-11-(furan-2-ylmethylidene)-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosan-10-one
• SMILES: CC1(C)C(=O)C(=Cc2ccco2)C[C@@]2(C)C1CC[C@]1(C)C2CCC2C3[C@H]4OC[C@@]3(CCC4(C)C)CC[C@]21C
• InChI: InChI=1S/C35H50O3/c1-30(2)14-16-35-17-15-33(6)24(27(35)29(30)38-21-35)10-11-26-32(5)20-22(19-23-9-8-18-37-23)28(36)31(3,4)25(32)12-13-34(26,33)7/h8-9,18-19,24-27,29H,10-17,20-21H2,1-7H3/t24?,25?,26?,27?,29-,32+,33-,34-,35-/m1/s1
• InChIKey: MPAPPMPDRHHDIF-KLTAJYOSSA-N
• XLogP: 8.73
• TPSA: 39.44 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 1
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.78
LogP ≤ 5	8.73
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1R,4R,5R,13R,19R)-11-(furan-2-ylmethylidene)-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosan-10-one?

The IUPAC name of (1R,4R,5R,13R,19R)-11-(furan-2-ylmethylidene)-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosan-10-one (CID 171156927) is (1R,4R,5R,13R,19R)-11-(furan-2-ylmethylidene)-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosan-10-one.

What is the SMILES notation for (1R,4R,5R,13R,19R)-11-(furan-2-ylmethylidene)-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosan-10-one?

The canonical SMILES for (1R,4R,5R,13R,19R)-11-(furan-2-ylmethylidene)-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosan-10-one is CC1(C)C(=O)C(=Cc2ccco2)C[C@@]2(C)C1CC[C@]1(C)C2CCC2C3[C@H]4OC[C@@]3(CCC4(C)C)CC[C@]21C.

What is the InChIKey of (1R,4R,5R,13R,19R)-11-(furan-2-ylmethylidene)-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosan-10-one?

The InChIKey is MPAPPMPDRHHDIF-KLTAJYOSSA-N. The full InChI is InChI=1S/C35H50O3/c1-30(2)14-16-35-17-15-33(6)24(27(35)29(30)38-21-35)10-11-26-32(5)20-22(19-23-9-8-18-37-23)28(36)31(3,4)25(32)12-13-34(26,33)7/h8-9,18-19,24-27,29H,10-17,20-21H2,1-7H3/t24?,25?,26?,27?,29-,32+,33-,34-,35-/m1/s1.

What are the key properties of (1R,4R,5R,13R,19R)-11-(furan-2-ylmethylidene)-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosan-10-one?

(1R,4R,5R,13R,19R)-11-(furan-2-ylmethylidene)-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosan-10-one has a molecular weight of 518.78 g/mol, XLogP of 8.73, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,4R,5R,13R,19R)-11-(furan-2-ylmethylidene)-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosan-10-one is sourced from PubChem (CID 171156927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).