(1S,2S,6S,8S,10S,13R,14R,16R)-2,6,8,14,16-pentahydroxy-5,5,14-trimethyl-9-methylidenetricyclo[11.2.1.01,10]hexadecan-4-one

C20H32O6 — CID 162806947

IUPAC(1S,2S,6S,8S,10S,13R,14R,16R)-2,6,8,14,16-pentahydroxy-5,5,14-trimethyl-9-methylidenetricyclo[11.2.1.01,10]hexadecan-4-one
SMILESC=C1[C@@H](O)C[C@H](O)C(C)(C)C(=O)C[C@H](O)[C@]23C[C@@](C)(O)[C@H](CC[C@@H]12)[C@H]3O
InChIInChI=1S/C20H32O6/c1-10-11-5-6-12-17(25)20(11,9-19(12,4)26)16(24)8-15(23)18(2,3)14(22)7-13(10)21/h11-14,16-17,21-22,24-26H,1,5-9H2,2-4H3/t11-,12+,13-,14-,16-,17+,19+,20-/m0/s1
InChIKeyPMCJDBZKVUFNSX-QDIFGSJWSA-N
MW368.47 g/mol
LogP0.54
Rot. Bonds

About (1S,2S,6S,8S,10S,13R,14R,16R)-2,6,8,14,16-pentahydroxy-5,5,14-trimethyl-9-methylidenetricyclo[11.2.1.01,10]hexadecan-4-one

(1S,2S,6S,8S,10S,13R,14R,16R)-2,6,8,14,16-pentahydroxy-5,5,14-trimethyl-9-methylidenetricyclo[11.2.1.01,10]hexadecan-4-one (PubChem CID 162806947) has the molecular formula C20H32O6 and a molecular weight of 368.47 g/mol. Its IUPAC name is (1S,2S,6S,8S,10S,13R,14R,16R)-2,6,8,14,16-pentahydroxy-5,5,14-trimethyl-9-methylidenetricyclo[11.2.1.01,10]hexadecan-4-one.

Molecular Properties

Compound Name(1S,2S,6S,8S,10S,13R,14R,16R)-2,6,8,14,16-pentahydroxy-5,5,14-trimethyl-9-methylidenetricyclo[11.2.1.01,10]hexadecan-4-one
PubChem CID162806947
Molecular FormulaC20H32O6
Molecular Weight368.47 g/mol
Exact Mass368.22
IUPAC Name(1S,2S,6S,8S,10S,13R,14R,16R)-2,6,8,14,16-pentahydroxy-5,5,14-trimethyl-9-methylidenetricyclo[11.2.1.01,10]hexadecan-4-one
SMILESC=C1[C@@H](O)C[C@H](O)C(C)(C)C(=O)C[C@H](O)[C@]23C[C@@](C)(O)[C@H](CC[C@@H]12)[C@H]3O
InChIInChI=1S/C20H32O6/c1-10-11-5-6-12-17(25)20(11,9-19(12,4)26)16(24)8-15(23)18(2,3)14(22)7-13(10)21/h11-14,16-17,21-22,24-26H,1,5-9H2,2-4H3/t11-,12+,13-,14-,16-,17+,19+,20-/m0/s1
InChIKeyPMCJDBZKVUFNSX-QDIFGSJWSA-N
XLogP0.54
TPSA118.22 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.47
LogP ≤ 50.54
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (1S,2S,6S,8S,10S,13R,14R,16R)-2,6,8,14,16-pentahydroxy-5,5,14-trimethyl-9-methylidenetricyclo[11.2.1.01,10]hexadecan-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,6S,8S,10S,13R,14R,16R)-2,6,8,14,16-pentahydroxy-5,5,14-trimethyl-9-methylidenetricyclo[11.2.1.01,10]hexadecan-4-one?
The IUPAC name of (1S,2S,6S,8S,10S,13R,14R,16R)-2,6,8,14,16-pentahydroxy-5,5,14-trimethyl-9-methylidenetricyclo[11.2.1.01,10]hexadecan-4-one (CID 162806947) is (1S,2S,6S,8S,10S,13R,14R,16R)-2,6,8,14,16-pentahydroxy-5,5,14-trimethyl-9-methylidenetricyclo[11.2.1.01,10]hexadecan-4-one.
What is the SMILES notation for (1S,2S,6S,8S,10S,13R,14R,16R)-2,6,8,14,16-pentahydroxy-5,5,14-trimethyl-9-methylidenetricyclo[11.2.1.01,10]hexadecan-4-one?
The canonical SMILES for (1S,2S,6S,8S,10S,13R,14R,16R)-2,6,8,14,16-pentahydroxy-5,5,14-trimethyl-9-methylidenetricyclo[11.2.1.01,10]hexadecan-4-one is C=C1[C@@H](O)C[C@H](O)C(C)(C)C(=O)C[C@H](O)[C@]23C[C@@](C)(O)[C@H](CC[C@@H]12)[C@H]3O.
What is the InChIKey of (1S,2S,6S,8S,10S,13R,14R,16R)-2,6,8,14,16-pentahydroxy-5,5,14-trimethyl-9-methylidenetricyclo[11.2.1.01,10]hexadecan-4-one?
The InChIKey is PMCJDBZKVUFNSX-QDIFGSJWSA-N. The full InChI is InChI=1S/C20H32O6/c1-10-11-5-6-12-17(25)20(11,9-19(12,4)26)16(24)8-15(23)18(2,3)14(22)7-13(10)21/h11-14,16-17,21-22,24-26H,1,5-9H2,2-4H3/t11-,12+,13-,14-,16-,17+,19+,20-/m0/s1.
What are the key properties of (1S,2S,6S,8S,10S,13R,14R,16R)-2,6,8,14,16-pentahydroxy-5,5,14-trimethyl-9-methylidenetricyclo[11.2.1.01,10]hexadecan-4-one?
(1S,2S,6S,8S,10S,13R,14R,16R)-2,6,8,14,16-pentahydroxy-5,5,14-trimethyl-9-methylidenetricyclo[11.2.1.01,10]hexadecan-4-one has a molecular weight of 368.47 g/mol, XLogP of 0.54, 0 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,6S,8S,10S,13R,14R,16R)-2,6,8,14,16-pentahydroxy-5,5,14-trimethyl-9-methylidenetricyclo[11.2.1.01,10]hexadecan-4-one is sourced from PubChem (CID 162806947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).