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(1S,3R,4R,6R,7R,8S,9R,10R,13S,16R)-5,5,9,14-tetramethyltetracyclo[11.2.1.01,10.04,8]hexadec-14-ene-3,4,6,7,9,16-hexol

C20H32O6 — CID 11152852

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC(1S,3R,4R,6R,7R,8S,9R,10R,13S,16R)-5,5,9,14-tetramethyltetracyclo[11.2.1.01,10.04,8]hexadec-14-ene-3,4,6,7,9,16-hexol
SMILESCC1=C[C@@]23C[C@@H](O)[C@@]4(O)[C@@H]([C@@H](O)[C@H](O)C4(C)C)[C@](C)(O)[C@@H]2CC[C@@H]1[C@H]3O
InChIInChI=1S/C20H32O6/c1-9-7-19-8-12(21)20(26)14(13(22)16(24)17(20,2)3)18(4,25)11(19)6-5-10(9)15(19)23/h7,10-16,21-26H,5-6,8H2,1-4H3/t10-,11-,12+,13+,14-,15+,16-,18+,19+,20+/m0/s1
InChIKeyMLSUIHOULNMLCT-UMDSJNQESA-N
MW368.47 g/mol
LogP-0.06
Rot. Bonds

About (1S,3R,4R,6R,7R,8S,9R,10R,13S,16R)-5,5,9,14-tetramethyltetracyclo[11.2.1.01,10.04,8]hexadec-14-ene-3,4,6,7,9,16-hexol

(1S,3R,4R,6R,7R,8S,9R,10R,13S,16R)-5,5,9,14-tetramethyltetracyclo[11.2.1.01,10.04,8]hexadec-14-ene-3,4,6,7,9,16-hexol (PubChem CID 11152852) has the molecular formula C20H32O6 and a molecular weight of 368.47 g/mol. Its IUPAC name is (1S,3R,4R,6R,7R,8S,9R,10R,13S,16R)-5,5,9,14-tetramethyltetracyclo[11.2.1.01,10.04,8]hexadec-14-ene-3,4,6,7,9,16-hexol.

Molecular Properties

Compound Name(1S,3R,4R,6R,7R,8S,9R,10R,13S,16R)-5,5,9,14-tetramethyltetracyclo[11.2.1.01,10.04,8]hexadec-14-ene-3,4,6,7,9,16-hexol
PubChem CID11152852
Molecular FormulaC20H32O6
Molecular Weight368.47 g/mol
Exact Mass368.22
IUPAC Name(1S,3R,4R,6R,7R,8S,9R,10R,13S,16R)-5,5,9,14-tetramethyltetracyclo[11.2.1.01,10.04,8]hexadec-14-ene-3,4,6,7,9,16-hexol
SMILESCC1=C[C@@]23C[C@@H](O)[C@@]4(O)[C@@H]([C@@H](O)[C@H](O)C4(C)C)[C@](C)(O)[C@@H]2CC[C@@H]1[C@H]3O
InChIInChI=1S/C20H32O6/c1-9-7-19-8-12(21)20(26)14(13(22)16(24)17(20,2)3)18(4,25)11(19)6-5-10(9)15(19)23/h7,10-16,21-26H,5-6,8H2,1-4H3/t10-,11-,12+,13+,14-,15+,16-,18+,19+,20+/m0/s1
InChIKeyMLSUIHOULNMLCT-UMDSJNQESA-N
XLogP-0.06
TPSA121.38 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.47
LogP ≤ 5-0.06
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (1S,3R,4R,6R,7R,8S,9R,10R,13S,16R)-5,5,9,14-tetramethyltetracyclo[11.2.1.01,10.04,8]hexadec-14-ene-3,4,6,7,9,16-hexol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,3R,4R,6R,7R,8S,9R,10R,13S,16R)-5,5,9,14-tetramethyltetracyclo[11.2.1.01,10.04,8]hexadec-14-ene-3,4,6,7,9,16-hexol?
The IUPAC name of (1S,3R,4R,6R,7R,8S,9R,10R,13S,16R)-5,5,9,14-tetramethyltetracyclo[11.2.1.01,10.04,8]hexadec-14-ene-3,4,6,7,9,16-hexol (CID 11152852) is (1S,3R,4R,6R,7R,8S,9R,10R,13S,16R)-5,5,9,14-tetramethyltetracyclo[11.2.1.01,10.04,8]hexadec-14-ene-3,4,6,7,9,16-hexol.
What is the SMILES notation for (1S,3R,4R,6R,7R,8S,9R,10R,13S,16R)-5,5,9,14-tetramethyltetracyclo[11.2.1.01,10.04,8]hexadec-14-ene-3,4,6,7,9,16-hexol?
The canonical SMILES for (1S,3R,4R,6R,7R,8S,9R,10R,13S,16R)-5,5,9,14-tetramethyltetracyclo[11.2.1.01,10.04,8]hexadec-14-ene-3,4,6,7,9,16-hexol is CC1=C[C@@]23C[C@@H](O)[C@@]4(O)[C@@H]([C@@H](O)[C@H](O)C4(C)C)[C@](C)(O)[C@@H]2CC[C@@H]1[C@H]3O.
What is the InChIKey of (1S,3R,4R,6R,7R,8S,9R,10R,13S,16R)-5,5,9,14-tetramethyltetracyclo[11.2.1.01,10.04,8]hexadec-14-ene-3,4,6,7,9,16-hexol?
The InChIKey is MLSUIHOULNMLCT-UMDSJNQESA-N. The full InChI is InChI=1S/C20H32O6/c1-9-7-19-8-12(21)20(26)14(13(22)16(24)17(20,2)3)18(4,25)11(19)6-5-10(9)15(19)23/h7,10-16,21-26H,5-6,8H2,1-4H3/t10-,11-,12+,13+,14-,15+,16-,18+,19+,20+/m0/s1.
What are the key properties of (1S,3R,4R,6R,7R,8S,9R,10R,13S,16R)-5,5,9,14-tetramethyltetracyclo[11.2.1.01,10.04,8]hexadec-14-ene-3,4,6,7,9,16-hexol?
(1S,3R,4R,6R,7R,8S,9R,10R,13S,16R)-5,5,9,14-tetramethyltetracyclo[11.2.1.01,10.04,8]hexadec-14-ene-3,4,6,7,9,16-hexol has a molecular weight of 368.47 g/mol, XLogP of -0.06, 0 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,4R,6R,7R,8S,9R,10R,13S,16R)-5,5,9,14-tetramethyltetracyclo[11.2.1.01,10.04,8]hexadec-14-ene-3,4,6,7,9,16-hexol is sourced from PubChem (CID 11152852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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