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(1S,4S,6S,8R,10R,13R,14R)-5,5,14-trimethyl-9-methylidenetetracyclo[11.2.1.01,10.04,8]hexadecane-4,6,14-triol

C20H32O3 — CID 155522655

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

IUPAC(1S,4S,6S,8R,10R,13R,14R)-5,5,14-trimethyl-9-methylidenetetracyclo[11.2.1.01,10.04,8]hexadecane-4,6,14-triol
SMILESC=C1[C@H]2C[C@H](O)C(C)(C)[C@]2(O)CC[C@@]23C[C@@H](CC[C@@H]12)[C@](C)(O)C3
InChIInChI=1S/C20H32O3/c1-12-14-6-5-13-10-19(14,11-18(13,4)22)7-8-20(23)15(12)9-16(21)17(20,2)3/h13-16,21-23H,1,5-11H2,2-4H3/t13-,14+,15-,16+,18-,19+,20+/m1/s1
InChIKeyJEFYFBNKYNDEAZ-XDKCKUNGSA-N
MW320.47 g/mol
LogP3.03
Rot. Bonds

About (1S,4S,6S,8R,10R,13R,14R)-5,5,14-trimethyl-9-methylidenetetracyclo[11.2.1.01,10.04,8]hexadecane-4,6,14-triol

(1S,4S,6S,8R,10R,13R,14R)-5,5,14-trimethyl-9-methylidenetetracyclo[11.2.1.01,10.04,8]hexadecane-4,6,14-triol (PubChem CID 155522655) has the molecular formula C20H32O3 and a molecular weight of 320.47 g/mol. Its IUPAC name is (1S,4S,6S,8R,10R,13R,14R)-5,5,14-trimethyl-9-methylidenetetracyclo[11.2.1.01,10.04,8]hexadecane-4,6,14-triol.

Molecular Properties

Compound Name(1S,4S,6S,8R,10R,13R,14R)-5,5,14-trimethyl-9-methylidenetetracyclo[11.2.1.01,10.04,8]hexadecane-4,6,14-triol
PubChem CID155522655
Molecular FormulaC20H32O3
Molecular Weight320.47 g/mol
Exact Mass320.24
IUPAC Name(1S,4S,6S,8R,10R,13R,14R)-5,5,14-trimethyl-9-methylidenetetracyclo[11.2.1.01,10.04,8]hexadecane-4,6,14-triol
SMILESC=C1[C@H]2C[C@H](O)C(C)(C)[C@]2(O)CC[C@@]23C[C@@H](CC[C@@H]12)[C@](C)(O)C3
InChIInChI=1S/C20H32O3/c1-12-14-6-5-13-10-19(14,11-18(13,4)22)7-8-20(23)15(12)9-16(21)17(20,2)3/h13-16,21-23H,1,5-11H2,2-4H3/t13-,14+,15-,16+,18-,19+,20+/m1/s1
InChIKeyJEFYFBNKYNDEAZ-XDKCKUNGSA-N
XLogP3.03
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.47
LogP ≤ 53.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1S,4S,6S,8R,10R,13R,14R)-5,5,14-trimethyl-9-methylidenetetracyclo[11.2.1.01,10.04,8]hexadecane-4,6,14-triol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,4S,6S,8R,10R,13R,14R)-5,5,14-trimethyl-9-methylidenetetracyclo[11.2.1.01,10.04,8]hexadecane-4,6,14-triol?
The IUPAC name of (1S,4S,6S,8R,10R,13R,14R)-5,5,14-trimethyl-9-methylidenetetracyclo[11.2.1.01,10.04,8]hexadecane-4,6,14-triol (CID 155522655) is (1S,4S,6S,8R,10R,13R,14R)-5,5,14-trimethyl-9-methylidenetetracyclo[11.2.1.01,10.04,8]hexadecane-4,6,14-triol.
What is the SMILES notation for (1S,4S,6S,8R,10R,13R,14R)-5,5,14-trimethyl-9-methylidenetetracyclo[11.2.1.01,10.04,8]hexadecane-4,6,14-triol?
The canonical SMILES for (1S,4S,6S,8R,10R,13R,14R)-5,5,14-trimethyl-9-methylidenetetracyclo[11.2.1.01,10.04,8]hexadecane-4,6,14-triol is C=C1[C@H]2C[C@H](O)C(C)(C)[C@]2(O)CC[C@@]23C[C@@H](CC[C@@H]12)[C@](C)(O)C3.
What is the InChIKey of (1S,4S,6S,8R,10R,13R,14R)-5,5,14-trimethyl-9-methylidenetetracyclo[11.2.1.01,10.04,8]hexadecane-4,6,14-triol?
The InChIKey is JEFYFBNKYNDEAZ-XDKCKUNGSA-N. The full InChI is InChI=1S/C20H32O3/c1-12-14-6-5-13-10-19(14,11-18(13,4)22)7-8-20(23)15(12)9-16(21)17(20,2)3/h13-16,21-23H,1,5-11H2,2-4H3/t13-,14+,15-,16+,18-,19+,20+/m1/s1.
What are the key properties of (1S,4S,6S,8R,10R,13R,14R)-5,5,14-trimethyl-9-methylidenetetracyclo[11.2.1.01,10.04,8]hexadecane-4,6,14-triol?
(1S,4S,6S,8R,10R,13R,14R)-5,5,14-trimethyl-9-methylidenetetracyclo[11.2.1.01,10.04,8]hexadecane-4,6,14-triol has a molecular weight of 320.47 g/mol, XLogP of 3.03, 0 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S,6S,8R,10R,13R,14R)-5,5,14-trimethyl-9-methylidenetetracyclo[11.2.1.01,10.04,8]hexadecane-4,6,14-triol is sourced from PubChem (CID 155522655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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