(2R,4R,9R,13R,14R)-2-hydroxy-5,5,9-trimethyl-14-(phenylsulfanylmethyl)tricyclo[11.2.1.04,9]hexadec-1(16)-ene-10,15-dione

C26H34O3S — CID 100958586

IUPAC(2R,4R,9R,13R,14R)-2-hydroxy-5,5,9-trimethyl-14-(phenylsulfanylmethyl)tricyclo[11.2.1.04,9]hexadec-1(16)-ene-10,15-dione
SMILESCC1(C)CCC[C@@]2(C)C(=O)CC[C@@H]3C=C(C(=O)[C@@H]3CSc3ccccc3)[C@H](O)C[C@H]12
InChIInChI=1S/C26H34O3S/c1-25(2)12-7-13-26(3)22(25)15-21(27)19-14-17(10-11-23(26)28)20(24(19)29)16-30-18-8-5-4-6-9-18/h4-6,8-9,14,17,20-22,27H,7,10-13,15-16H2,1-3H3/t17-,20-,21-,22-,26-/m1/s1
InChIKeyZGAZLDOAFMUNOH-HVCRYRDYSA-N
MW426.62 g/mol
LogP5.47
Rot. Bonds3

About (2R,4R,9R,13R,14R)-2-hydroxy-5,5,9-trimethyl-14-(phenylsulfanylmethyl)tricyclo[11.2.1.04,9]hexadec-1(16)-ene-10,15-dione

(2R,4R,9R,13R,14R)-2-hydroxy-5,5,9-trimethyl-14-(phenylsulfanylmethyl)tricyclo[11.2.1.04,9]hexadec-1(16)-ene-10,15-dione (PubChem CID 100958586) has the molecular formula C26H34O3S and a molecular weight of 426.62 g/mol. Its IUPAC name is (2R,4R,9R,13R,14R)-2-hydroxy-5,5,9-trimethyl-14-(phenylsulfanylmethyl)tricyclo[11.2.1.04,9]hexadec-1(16)-ene-10,15-dione.

Molecular Properties

Compound Name(2R,4R,9R,13R,14R)-2-hydroxy-5,5,9-trimethyl-14-(phenylsulfanylmethyl)tricyclo[11.2.1.04,9]hexadec-1(16)-ene-10,15-dione
PubChem CID100958586
Molecular FormulaC26H34O3S
Molecular Weight426.62 g/mol
Exact Mass426.22
IUPAC Name(2R,4R,9R,13R,14R)-2-hydroxy-5,5,9-trimethyl-14-(phenylsulfanylmethyl)tricyclo[11.2.1.04,9]hexadec-1(16)-ene-10,15-dione
SMILESCC1(C)CCC[C@@]2(C)C(=O)CC[C@@H]3C=C(C(=O)[C@@H]3CSc3ccccc3)[C@H](O)C[C@H]12
InChIInChI=1S/C26H34O3S/c1-25(2)12-7-13-26(3)22(25)15-21(27)19-14-17(10-11-23(26)28)20(24(19)29)16-30-18-8-5-4-6-9-18/h4-6,8-9,14,17,20-22,27H,7,10-13,15-16H2,1-3H3/t17-,20-,21-,22-,26-/m1/s1
InChIKeyZGAZLDOAFMUNOH-HVCRYRDYSA-N
XLogP5.47
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.62
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2R,4R,9R,13R,14R)-2-hydroxy-5,5,9-trimethyl-14-(phenylsulfanylmethyl)tricyclo[11.2.1.04,9]hexadec-1(16)-ene-10,15-dione with MolForge

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Related Compounds

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CID 135033188
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(3S,4aR,6S,8aR)-6-hydroxy-3,8,8a-trimethyl-3-(2-oxo-3-phenylsulfanylpropyl)-2,4a,5,6-tetrahydronaphthalene-1,4-dione
CID 135033242
(2aR,3aR,5S,7aR)-5-hydroxy-2a,7,7a-trimethyl-3,8-dioxo-1-(phenylsulfanylmethyl)-3a,4,5,8a-tetrahydro-2H-cyclobuta[b]naphthalen-1-olate
CID 135044559
(3E,4aS,5S)-5-hydroxy-1,4a-dimethyl-3-[(4-methylsulfanylphenyl)methylidene]-4,5,6,7,8,8a-hexahydro-1H-naphthalen-2-one
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Frequently Asked Questions

What is the IUPAC name of (2R,4R,9R,13R,14R)-2-hydroxy-5,5,9-trimethyl-14-(phenylsulfanylmethyl)tricyclo[11.2.1.04,9]hexadec-1(16)-ene-10,15-dione?
The IUPAC name of (2R,4R,9R,13R,14R)-2-hydroxy-5,5,9-trimethyl-14-(phenylsulfanylmethyl)tricyclo[11.2.1.04,9]hexadec-1(16)-ene-10,15-dione (CID 100958586) is (2R,4R,9R,13R,14R)-2-hydroxy-5,5,9-trimethyl-14-(phenylsulfanylmethyl)tricyclo[11.2.1.04,9]hexadec-1(16)-ene-10,15-dione.
What is the SMILES notation for (2R,4R,9R,13R,14R)-2-hydroxy-5,5,9-trimethyl-14-(phenylsulfanylmethyl)tricyclo[11.2.1.04,9]hexadec-1(16)-ene-10,15-dione?
The canonical SMILES for (2R,4R,9R,13R,14R)-2-hydroxy-5,5,9-trimethyl-14-(phenylsulfanylmethyl)tricyclo[11.2.1.04,9]hexadec-1(16)-ene-10,15-dione is CC1(C)CCC[C@@]2(C)C(=O)CC[C@@H]3C=C(C(=O)[C@@H]3CSc3ccccc3)[C@H](O)C[C@H]12.
What is the InChIKey of (2R,4R,9R,13R,14R)-2-hydroxy-5,5,9-trimethyl-14-(phenylsulfanylmethyl)tricyclo[11.2.1.04,9]hexadec-1(16)-ene-10,15-dione?
The InChIKey is ZGAZLDOAFMUNOH-HVCRYRDYSA-N. The full InChI is InChI=1S/C26H34O3S/c1-25(2)12-7-13-26(3)22(25)15-21(27)19-14-17(10-11-23(26)28)20(24(19)29)16-30-18-8-5-4-6-9-18/h4-6,8-9,14,17,20-22,27H,7,10-13,15-16H2,1-3H3/t17-,20-,21-,22-,26-/m1/s1.
What are the key properties of (2R,4R,9R,13R,14R)-2-hydroxy-5,5,9-trimethyl-14-(phenylsulfanylmethyl)tricyclo[11.2.1.04,9]hexadec-1(16)-ene-10,15-dione?
(2R,4R,9R,13R,14R)-2-hydroxy-5,5,9-trimethyl-14-(phenylsulfanylmethyl)tricyclo[11.2.1.04,9]hexadec-1(16)-ene-10,15-dione has a molecular weight of 426.62 g/mol, XLogP of 5.47, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R,9R,13R,14R)-2-hydroxy-5,5,9-trimethyl-14-(phenylsulfanylmethyl)tricyclo[11.2.1.04,9]hexadec-1(16)-ene-10,15-dione is sourced from PubChem (CID 100958586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).