(1S,4S,6S,9S,10S,11S,13S,15R)-6,11,15-trihydroxy-5,5,9-trimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecan-3-one

C20H30O4 — CID 71579052

IUPAC(1S,4S,6S,9S,10S,11S,13S,15R)-6,11,15-trihydroxy-5,5,9-trimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecan-3-one
SMILESC=C1[C@@H]2C[C@H](O)[C@H]3[C@]4(C)CC[C@H](O)C(C)(C)[C@H]4C(=O)C[C@]3(C2)[C@@H]1O
InChIInChI=1S/C20H30O4/c1-10-11-7-12(21)16-19(4)6-5-14(23)18(2,3)15(19)13(22)9-20(16,8-11)17(10)24/h11-12,14-17,21,23-24H,1,5-9H2,2-4H3/t11-,12+,14+,15-,16+,17-,19-,20+/m1/s1
InChIKeyWSZHSVSVZWABOB-ANWSMTEOSA-N
MW334.46 g/mol
LogP2.07
Rot. Bonds

About (1S,4S,6S,9S,10S,11S,13S,15R)-6,11,15-trihydroxy-5,5,9-trimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecan-3-one

(1S,4S,6S,9S,10S,11S,13S,15R)-6,11,15-trihydroxy-5,5,9-trimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecan-3-one (PubChem CID 71579052) has the molecular formula C20H30O4 and a molecular weight of 334.46 g/mol. Its IUPAC name is (1S,4S,6S,9S,10S,11S,13S,15R)-6,11,15-trihydroxy-5,5,9-trimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecan-3-one.

Molecular Properties

Compound Name(1S,4S,6S,9S,10S,11S,13S,15R)-6,11,15-trihydroxy-5,5,9-trimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecan-3-one
PubChem CID71579052
Molecular FormulaC20H30O4
Molecular Weight334.46 g/mol
Exact Mass334.21
IUPAC Name(1S,4S,6S,9S,10S,11S,13S,15R)-6,11,15-trihydroxy-5,5,9-trimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecan-3-one
SMILESC=C1[C@@H]2C[C@H](O)[C@H]3[C@]4(C)CC[C@H](O)C(C)(C)[C@H]4C(=O)C[C@]3(C2)[C@@H]1O
InChIInChI=1S/C20H30O4/c1-10-11-7-12(21)16-19(4)6-5-14(23)18(2,3)15(19)13(22)9-20(16,8-11)17(10)24/h11-12,14-17,21,23-24H,1,5-9H2,2-4H3/t11-,12+,14+,15-,16+,17-,19-,20+/m1/s1
InChIKeyWSZHSVSVZWABOB-ANWSMTEOSA-N
XLogP2.07
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.46
LogP ≤ 52.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1S,4S,6S,9S,10S,11S,13S,15R)-6,11,15-trihydroxy-5,5,9-trimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecan-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,4S,6S,9S,10S,11S,13S,15R)-6,11,15-trihydroxy-5,5,9-trimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecan-3-one?
The IUPAC name of (1S,4S,6S,9S,10S,11S,13S,15R)-6,11,15-trihydroxy-5,5,9-trimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecan-3-one (CID 71579052) is (1S,4S,6S,9S,10S,11S,13S,15R)-6,11,15-trihydroxy-5,5,9-trimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecan-3-one.
What is the SMILES notation for (1S,4S,6S,9S,10S,11S,13S,15R)-6,11,15-trihydroxy-5,5,9-trimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecan-3-one?
The canonical SMILES for (1S,4S,6S,9S,10S,11S,13S,15R)-6,11,15-trihydroxy-5,5,9-trimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecan-3-one is C=C1[C@@H]2C[C@H](O)[C@H]3[C@]4(C)CC[C@H](O)C(C)(C)[C@H]4C(=O)C[C@]3(C2)[C@@H]1O.
What is the InChIKey of (1S,4S,6S,9S,10S,11S,13S,15R)-6,11,15-trihydroxy-5,5,9-trimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecan-3-one?
The InChIKey is WSZHSVSVZWABOB-ANWSMTEOSA-N. The full InChI is InChI=1S/C20H30O4/c1-10-11-7-12(21)16-19(4)6-5-14(23)18(2,3)15(19)13(22)9-20(16,8-11)17(10)24/h11-12,14-17,21,23-24H,1,5-9H2,2-4H3/t11-,12+,14+,15-,16+,17-,19-,20+/m1/s1.
What are the key properties of (1S,4S,6S,9S,10S,11S,13S,15R)-6,11,15-trihydroxy-5,5,9-trimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecan-3-one?
(1S,4S,6S,9S,10S,11S,13S,15R)-6,11,15-trihydroxy-5,5,9-trimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecan-3-one has a molecular weight of 334.46 g/mol, XLogP of 2.07, 0 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S,6S,9S,10S,11S,13S,15R)-6,11,15-trihydroxy-5,5,9-trimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecan-3-one is sourced from PubChem (CID 71579052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).