(1S,3S,5R,7R,9S,11R)-9-benzoyl-3-(2-hydroxypropan-2-yl)-4,4,8,8-tetramethyl-11-(3-methylbut-2-enyl)tetracyclo[7.3.1.17,11.01,5]tetradecane-10,12,13-trione

C33H42O5 — CID 100928123

IUPAC(1S,3S,5R,7R,9S,11R)-9-benzoyl-3-(2-hydroxypropan-2-yl)-4,4,8,8-tetramethyl-11-(3-methylbut-2-enyl)tetracyclo[7.3.1.17,11.01,5]tetradecane-10,12,13-trione
SMILESCC(C)=CC[C@@]12C[C@H]3C[C@@H]4C(C)(C)[C@@H](C(C)(C)O)C[C@]4(C1=O)C(=O)[C@@](C(=O)c1ccccc1)(C2=O)C3(C)C
InChIInChI=1S/C33H42O5/c1-19(2)14-15-31-17-21-16-22-28(3,4)23(30(7,8)38)18-32(22,25(31)35)27(37)33(26(31)36,29(21,5)6)24(34)20-12-10-9-11-13-20/h9-14,21-23,38H,15-18H2,1-8H3/t21-,22-,23+,31-,32+,33-/m1/s1
InChIKeyCNBLYOSJTGEQDF-QPPNPKGDSA-N
MW518.69 g/mol
LogP5.79
Rot. Bonds5

About (1S,3S,5R,7R,9S,11R)-9-benzoyl-3-(2-hydroxypropan-2-yl)-4,4,8,8-tetramethyl-11-(3-methylbut-2-enyl)tetracyclo[7.3.1.17,11.01,5]tetradecane-10,12,13-trione

(1S,3S,5R,7R,9S,11R)-9-benzoyl-3-(2-hydroxypropan-2-yl)-4,4,8,8-tetramethyl-11-(3-methylbut-2-enyl)tetracyclo[7.3.1.17,11.01,5]tetradecane-10,12,13-trione (PubChem CID 100928123) has the molecular formula C33H42O5 and a molecular weight of 518.69 g/mol. Its IUPAC name is (1S,3S,5R,7R,9S,11R)-9-benzoyl-3-(2-hydroxypropan-2-yl)-4,4,8,8-tetramethyl-11-(3-methylbut-2-enyl)tetracyclo[7.3.1.17,11.01,5]tetradecane-10,12,13-trione.

Molecular Properties

Compound Name(1S,3S,5R,7R,9S,11R)-9-benzoyl-3-(2-hydroxypropan-2-yl)-4,4,8,8-tetramethyl-11-(3-methylbut-2-enyl)tetracyclo[7.3.1.17,11.01,5]tetradecane-10,12,13-trione
PubChem CID100928123
Molecular FormulaC33H42O5
Molecular Weight518.69 g/mol
Exact Mass518.30
IUPAC Name(1S,3S,5R,7R,9S,11R)-9-benzoyl-3-(2-hydroxypropan-2-yl)-4,4,8,8-tetramethyl-11-(3-methylbut-2-enyl)tetracyclo[7.3.1.17,11.01,5]tetradecane-10,12,13-trione
SMILESCC(C)=CC[C@@]12C[C@H]3C[C@@H]4C(C)(C)[C@@H](C(C)(C)O)C[C@]4(C1=O)C(=O)[C@@](C(=O)c1ccccc1)(C2=O)C3(C)C
InChIInChI=1S/C33H42O5/c1-19(2)14-15-31-17-21-16-22-28(3,4)23(30(7,8)38)18-32(22,25(31)35)27(37)33(26(31)36,29(21,5)6)24(34)20-12-10-9-11-13-20/h9-14,21-23,38H,15-18H2,1-8H3/t21-,22-,23+,31-,32+,33-/m1/s1
InChIKeyCNBLYOSJTGEQDF-QPPNPKGDSA-N
XLogP5.79
TPSA88.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.69
LogP ≤ 55.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1S,3S,5R,7R,9S,11R)-9-benzoyl-3-(2-hydroxypropan-2-yl)-4,4,8,8-tetramethyl-11-(3-methylbut-2-enyl)tetracyclo[7.3.1.17,11.01,5]tetradecane-10,12,13-trione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,3S,5R,7R,9S,11R)-9-benzoyl-3-(2-hydroxypropan-2-yl)-4,4,8,8-tetramethyl-11-(3-methylbut-2-enyl)tetracyclo[7.3.1.17,11.01,5]tetradecane-10,12,13-trione?
The IUPAC name of (1S,3S,5R,7R,9S,11R)-9-benzoyl-3-(2-hydroxypropan-2-yl)-4,4,8,8-tetramethyl-11-(3-methylbut-2-enyl)tetracyclo[7.3.1.17,11.01,5]tetradecane-10,12,13-trione (CID 100928123) is (1S,3S,5R,7R,9S,11R)-9-benzoyl-3-(2-hydroxypropan-2-yl)-4,4,8,8-tetramethyl-11-(3-methylbut-2-enyl)tetracyclo[7.3.1.17,11.01,5]tetradecane-10,12,13-trione.
What is the SMILES notation for (1S,3S,5R,7R,9S,11R)-9-benzoyl-3-(2-hydroxypropan-2-yl)-4,4,8,8-tetramethyl-11-(3-methylbut-2-enyl)tetracyclo[7.3.1.17,11.01,5]tetradecane-10,12,13-trione?
The canonical SMILES for (1S,3S,5R,7R,9S,11R)-9-benzoyl-3-(2-hydroxypropan-2-yl)-4,4,8,8-tetramethyl-11-(3-methylbut-2-enyl)tetracyclo[7.3.1.17,11.01,5]tetradecane-10,12,13-trione is CC(C)=CC[C@@]12C[C@H]3C[C@@H]4C(C)(C)[C@@H](C(C)(C)O)C[C@]4(C1=O)C(=O)[C@@](C(=O)c1ccccc1)(C2=O)C3(C)C.
What is the InChIKey of (1S,3S,5R,7R,9S,11R)-9-benzoyl-3-(2-hydroxypropan-2-yl)-4,4,8,8-tetramethyl-11-(3-methylbut-2-enyl)tetracyclo[7.3.1.17,11.01,5]tetradecane-10,12,13-trione?
The InChIKey is CNBLYOSJTGEQDF-QPPNPKGDSA-N. The full InChI is InChI=1S/C33H42O5/c1-19(2)14-15-31-17-21-16-22-28(3,4)23(30(7,8)38)18-32(22,25(31)35)27(37)33(26(31)36,29(21,5)6)24(34)20-12-10-9-11-13-20/h9-14,21-23,38H,15-18H2,1-8H3/t21-,22-,23+,31-,32+,33-/m1/s1.
What are the key properties of (1S,3S,5R,7R,9S,11R)-9-benzoyl-3-(2-hydroxypropan-2-yl)-4,4,8,8-tetramethyl-11-(3-methylbut-2-enyl)tetracyclo[7.3.1.17,11.01,5]tetradecane-10,12,13-trione?
(1S,3S,5R,7R,9S,11R)-9-benzoyl-3-(2-hydroxypropan-2-yl)-4,4,8,8-tetramethyl-11-(3-methylbut-2-enyl)tetracyclo[7.3.1.17,11.01,5]tetradecane-10,12,13-trione has a molecular weight of 518.69 g/mol, XLogP of 5.79, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S,5R,7R,9S,11R)-9-benzoyl-3-(2-hydroxypropan-2-yl)-4,4,8,8-tetramethyl-11-(3-methylbut-2-enyl)tetracyclo[7.3.1.17,11.01,5]tetradecane-10,12,13-trione is sourced from PubChem (CID 100928123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).