(1R,4R,7S,11S,12R)-1,5,5,15,15,17,17-heptamethyl-8-methylidene-12-propan-2-yl-19-oxatetracyclo[9.8.0.04,7.013,18]nonadec-13(18)-ene-14,16-dione

C29H44O3 — CID 132513185

IUPAC(1R,4R,7S,11S,12R)-1,5,5,15,15,17,17-heptamethyl-8-methylidene-12-propan-2-yl-19-oxatetracyclo[9.8.0.04,7.013,18]nonadec-13(18)-ene-14,16-dione
SMILESC=C1CC[C@H]2[C@@H](C(C)C)C3=C(O[C@]2(C)CC[C@@H]2[C@@H]1CC2(C)C)C(C)(C)C(=O)C(C)(C)C3=O
InChIInChI=1S/C29H44O3/c1-16(2)21-20-12-11-17(3)18-15-26(4,5)19(18)13-14-29(20,10)32-24-22(21)23(30)27(6,7)25(31)28(24,8)9/h16,18-21H,3,11-15H2,1-2,4-10H3/t18-,19-,20+,21-,29-/m1/s1
InChIKeyQMZJPVXGSLVTEM-DXMWYQIPSA-N
MW440.67 g/mol
LogP6.91
Rot. Bonds1

About (1R,4R,7S,11S,12R)-1,5,5,15,15,17,17-heptamethyl-8-methylidene-12-propan-2-yl-19-oxatetracyclo[9.8.0.04,7.013,18]nonadec-13(18)-ene-14,16-dione

(1R,4R,7S,11S,12R)-1,5,5,15,15,17,17-heptamethyl-8-methylidene-12-propan-2-yl-19-oxatetracyclo[9.8.0.04,7.013,18]nonadec-13(18)-ene-14,16-dione (PubChem CID 132513185) has the molecular formula C29H44O3 and a molecular weight of 440.67 g/mol. Its IUPAC name is (1R,4R,7S,11S,12R)-1,5,5,15,15,17,17-heptamethyl-8-methylidene-12-propan-2-yl-19-oxatetracyclo[9.8.0.04,7.013,18]nonadec-13(18)-ene-14,16-dione.

Molecular Properties

Compound Name(1R,4R,7S,11S,12R)-1,5,5,15,15,17,17-heptamethyl-8-methylidene-12-propan-2-yl-19-oxatetracyclo[9.8.0.04,7.013,18]nonadec-13(18)-ene-14,16-dione
PubChem CID132513185
Molecular FormulaC29H44O3
Molecular Weight440.67 g/mol
Exact Mass440.33
IUPAC Name(1R,4R,7S,11S,12R)-1,5,5,15,15,17,17-heptamethyl-8-methylidene-12-propan-2-yl-19-oxatetracyclo[9.8.0.04,7.013,18]nonadec-13(18)-ene-14,16-dione
SMILESC=C1CC[C@H]2[C@@H](C(C)C)C3=C(O[C@]2(C)CC[C@@H]2[C@@H]1CC2(C)C)C(C)(C)C(=O)C(C)(C)C3=O
InChIInChI=1S/C29H44O3/c1-16(2)21-20-12-11-17(3)18-15-26(4,5)19(18)13-14-29(20,10)32-24-22(21)23(30)27(6,7)25(31)28(24,8)9/h16,18-21H,3,11-15H2,1-2,4-10H3/t18-,19-,20+,21-,29-/m1/s1
InChIKeyQMZJPVXGSLVTEM-DXMWYQIPSA-N
XLogP6.91
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.67
LogP ≤ 56.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (1R,4R,7S,11S,12R)-1,5,5,15,15,17,17-heptamethyl-8-methylidene-12-propan-2-yl-19-oxatetracyclo[9.8.0.04,7.013,18]nonadec-13(18)-ene-14,16-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,4R,7S,11S,12R)-1,5,5,15,15,17,17-heptamethyl-8-methylidene-12-propan-2-yl-19-oxatetracyclo[9.8.0.04,7.013,18]nonadec-13(18)-ene-14,16-dione?
The IUPAC name of (1R,4R,7S,11S,12R)-1,5,5,15,15,17,17-heptamethyl-8-methylidene-12-propan-2-yl-19-oxatetracyclo[9.8.0.04,7.013,18]nonadec-13(18)-ene-14,16-dione (CID 132513185) is (1R,4R,7S,11S,12R)-1,5,5,15,15,17,17-heptamethyl-8-methylidene-12-propan-2-yl-19-oxatetracyclo[9.8.0.04,7.013,18]nonadec-13(18)-ene-14,16-dione.
What is the SMILES notation for (1R,4R,7S,11S,12R)-1,5,5,15,15,17,17-heptamethyl-8-methylidene-12-propan-2-yl-19-oxatetracyclo[9.8.0.04,7.013,18]nonadec-13(18)-ene-14,16-dione?
The canonical SMILES for (1R,4R,7S,11S,12R)-1,5,5,15,15,17,17-heptamethyl-8-methylidene-12-propan-2-yl-19-oxatetracyclo[9.8.0.04,7.013,18]nonadec-13(18)-ene-14,16-dione is C=C1CC[C@H]2[C@@H](C(C)C)C3=C(O[C@]2(C)CC[C@@H]2[C@@H]1CC2(C)C)C(C)(C)C(=O)C(C)(C)C3=O.
What is the InChIKey of (1R,4R,7S,11S,12R)-1,5,5,15,15,17,17-heptamethyl-8-methylidene-12-propan-2-yl-19-oxatetracyclo[9.8.0.04,7.013,18]nonadec-13(18)-ene-14,16-dione?
The InChIKey is QMZJPVXGSLVTEM-DXMWYQIPSA-N. The full InChI is InChI=1S/C29H44O3/c1-16(2)21-20-12-11-17(3)18-15-26(4,5)19(18)13-14-29(20,10)32-24-22(21)23(30)27(6,7)25(31)28(24,8)9/h16,18-21H,3,11-15H2,1-2,4-10H3/t18-,19-,20+,21-,29-/m1/s1.
What are the key properties of (1R,4R,7S,11S,12R)-1,5,5,15,15,17,17-heptamethyl-8-methylidene-12-propan-2-yl-19-oxatetracyclo[9.8.0.04,7.013,18]nonadec-13(18)-ene-14,16-dione?
(1R,4R,7S,11S,12R)-1,5,5,15,15,17,17-heptamethyl-8-methylidene-12-propan-2-yl-19-oxatetracyclo[9.8.0.04,7.013,18]nonadec-13(18)-ene-14,16-dione has a molecular weight of 440.67 g/mol, XLogP of 6.91, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4R,7S,11S,12R)-1,5,5,15,15,17,17-heptamethyl-8-methylidene-12-propan-2-yl-19-oxatetracyclo[9.8.0.04,7.013,18]nonadec-13(18)-ene-14,16-dione is sourced from PubChem (CID 132513185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).