(1S,3R,4R,8S,10R,12R,14S)-12-benzoyl-4,7,7,8,16,16-hexamethyl-14-(3-methylbut-2-enyl)-6-oxatetracyclo[10.3.1.03,10.04,8]hexadecane-11,13-dione

C33H44O4 — CID 171347601

IUPAC(1S,3R,4R,8S,10R,12R,14S)-12-benzoyl-4,7,7,8,16,16-hexamethyl-14-(3-methylbut-2-enyl)-6-oxatetracyclo[10.3.1.03,10.04,8]hexadecane-11,13-dione
SMILESCC(C)=CC[C@H]1C[C@@H]2C[C@@H]3[C@@H](C[C@]4(C)C(C)(C)OC[C@]34C)C(=O)[C@](C(=O)c3ccccc3)(C1=O)C2(C)C
InChIInChI=1S/C33H44O4/c1-20(2)14-15-22-16-23-17-25-24(18-32(8)30(5,6)37-19-31(25,32)7)28(36)33(27(22)35,29(23,3)4)26(34)21-12-10-9-11-13-21/h9-14,22-25H,15-19H2,1-8H3/t22-,23+,24+,25+,31+,32+,33-/m0/s1
InChIKeyANMSGGQOWGFCDT-PSBNPPRTSA-N
MW504.71 g/mol
LogP6.87
Rot. Bonds4

About (1S,3R,4R,8S,10R,12R,14S)-12-benzoyl-4,7,7,8,16,16-hexamethyl-14-(3-methylbut-2-enyl)-6-oxatetracyclo[10.3.1.03,10.04,8]hexadecane-11,13-dione

(1S,3R,4R,8S,10R,12R,14S)-12-benzoyl-4,7,7,8,16,16-hexamethyl-14-(3-methylbut-2-enyl)-6-oxatetracyclo[10.3.1.03,10.04,8]hexadecane-11,13-dione (PubChem CID 171347601) has the molecular formula C33H44O4 and a molecular weight of 504.71 g/mol. Its IUPAC name is (1S,3R,4R,8S,10R,12R,14S)-12-benzoyl-4,7,7,8,16,16-hexamethyl-14-(3-methylbut-2-enyl)-6-oxatetracyclo[10.3.1.03,10.04,8]hexadecane-11,13-dione.

Molecular Properties

Compound Name(1S,3R,4R,8S,10R,12R,14S)-12-benzoyl-4,7,7,8,16,16-hexamethyl-14-(3-methylbut-2-enyl)-6-oxatetracyclo[10.3.1.03,10.04,8]hexadecane-11,13-dione
PubChem CID171347601
Molecular FormulaC33H44O4
Molecular Weight504.71 g/mol
Exact Mass504.32
IUPAC Name(1S,3R,4R,8S,10R,12R,14S)-12-benzoyl-4,7,7,8,16,16-hexamethyl-14-(3-methylbut-2-enyl)-6-oxatetracyclo[10.3.1.03,10.04,8]hexadecane-11,13-dione
SMILESCC(C)=CC[C@H]1C[C@@H]2C[C@@H]3[C@@H](C[C@]4(C)C(C)(C)OC[C@]34C)C(=O)[C@](C(=O)c3ccccc3)(C1=O)C2(C)C
InChIInChI=1S/C33H44O4/c1-20(2)14-15-22-16-23-17-25-24(18-32(8)30(5,6)37-19-31(25,32)7)28(36)33(27(22)35,29(23,3)4)26(34)21-12-10-9-11-13-21/h9-14,22-25H,15-19H2,1-8H3/t22-,23+,24+,25+,31+,32+,33-/m0/s1
InChIKeyANMSGGQOWGFCDT-PSBNPPRTSA-N
XLogP6.87
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.71
LogP ≤ 56.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1S,3R,4R,8S,10R,12R,14S)-12-benzoyl-4,7,7,8,16,16-hexamethyl-14-(3-methylbut-2-enyl)-6-oxatetracyclo[10.3.1.03,10.04,8]hexadecane-11,13-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,3R,4R,8S,10R,12R,14S)-12-benzoyl-4,7,7,8,16,16-hexamethyl-14-(3-methylbut-2-enyl)-6-oxatetracyclo[10.3.1.03,10.04,8]hexadecane-11,13-dione?
The IUPAC name of (1S,3R,4R,8S,10R,12R,14S)-12-benzoyl-4,7,7,8,16,16-hexamethyl-14-(3-methylbut-2-enyl)-6-oxatetracyclo[10.3.1.03,10.04,8]hexadecane-11,13-dione (CID 171347601) is (1S,3R,4R,8S,10R,12R,14S)-12-benzoyl-4,7,7,8,16,16-hexamethyl-14-(3-methylbut-2-enyl)-6-oxatetracyclo[10.3.1.03,10.04,8]hexadecane-11,13-dione.
What is the SMILES notation for (1S,3R,4R,8S,10R,12R,14S)-12-benzoyl-4,7,7,8,16,16-hexamethyl-14-(3-methylbut-2-enyl)-6-oxatetracyclo[10.3.1.03,10.04,8]hexadecane-11,13-dione?
The canonical SMILES for (1S,3R,4R,8S,10R,12R,14S)-12-benzoyl-4,7,7,8,16,16-hexamethyl-14-(3-methylbut-2-enyl)-6-oxatetracyclo[10.3.1.03,10.04,8]hexadecane-11,13-dione is CC(C)=CC[C@H]1C[C@@H]2C[C@@H]3[C@@H](C[C@]4(C)C(C)(C)OC[C@]34C)C(=O)[C@](C(=O)c3ccccc3)(C1=O)C2(C)C.
What is the InChIKey of (1S,3R,4R,8S,10R,12R,14S)-12-benzoyl-4,7,7,8,16,16-hexamethyl-14-(3-methylbut-2-enyl)-6-oxatetracyclo[10.3.1.03,10.04,8]hexadecane-11,13-dione?
The InChIKey is ANMSGGQOWGFCDT-PSBNPPRTSA-N. The full InChI is InChI=1S/C33H44O4/c1-20(2)14-15-22-16-23-17-25-24(18-32(8)30(5,6)37-19-31(25,32)7)28(36)33(27(22)35,29(23,3)4)26(34)21-12-10-9-11-13-21/h9-14,22-25H,15-19H2,1-8H3/t22-,23+,24+,25+,31+,32+,33-/m0/s1.
What are the key properties of (1S,3R,4R,8S,10R,12R,14S)-12-benzoyl-4,7,7,8,16,16-hexamethyl-14-(3-methylbut-2-enyl)-6-oxatetracyclo[10.3.1.03,10.04,8]hexadecane-11,13-dione?
(1S,3R,4R,8S,10R,12R,14S)-12-benzoyl-4,7,7,8,16,16-hexamethyl-14-(3-methylbut-2-enyl)-6-oxatetracyclo[10.3.1.03,10.04,8]hexadecane-11,13-dione has a molecular weight of 504.71 g/mol, XLogP of 6.87, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,4R,8S,10R,12R,14S)-12-benzoyl-4,7,7,8,16,16-hexamethyl-14-(3-methylbut-2-enyl)-6-oxatetracyclo[10.3.1.03,10.04,8]hexadecane-11,13-dione is sourced from PubChem (CID 171347601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).