(3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-7,12,13-trihydroxy-3,4,5,6,7,9,11,13-octamethyl-14-prop-2-enyl-oxacyclotetradecane-2,10-dione

C24H42O6 — CID 59923933

IUPAC(3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-7,12,13-trihydroxy-3,4,5,6,7,9,11,13-octamethyl-14-prop-2-enyl-oxacyclotetradecane-2,10-dione
SMILESC=CC[C@H]1OC(=O)[C@H](C)[C@@H](C)[C@H](C)[C@@H](C)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O
InChIInChI=1S/C24H42O6/c1-10-11-19-24(9,29)21(26)17(6)20(25)13(2)12-23(8,28)18(7)15(4)14(3)16(5)22(27)30-19/h10,13-19,21,26,28-29H,1,11-12H2,2-9H3/t13-,14+,15+,16-,17+,18-,19-,21-,23-,24-/m1/s1
InChIKeyPJKSRNUXPNDOMA-DUHSACJRSA-N
MW426.59 g/mol
LogP3.13
Rot. Bonds2

About (3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-7,12,13-trihydroxy-3,4,5,6,7,9,11,13-octamethyl-14-prop-2-enyl-oxacyclotetradecane-2,10-dione

(3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-7,12,13-trihydroxy-3,4,5,6,7,9,11,13-octamethyl-14-prop-2-enyl-oxacyclotetradecane-2,10-dione (PubChem CID 59923933) has the molecular formula C24H42O6 and a molecular weight of 426.59 g/mol. Its IUPAC name is (3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-7,12,13-trihydroxy-3,4,5,6,7,9,11,13-octamethyl-14-prop-2-enyl-oxacyclotetradecane-2,10-dione.

Molecular Properties

Compound Name(3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-7,12,13-trihydroxy-3,4,5,6,7,9,11,13-octamethyl-14-prop-2-enyl-oxacyclotetradecane-2,10-dione
PubChem CID59923933
Molecular FormulaC24H42O6
Molecular Weight426.59 g/mol
Exact Mass426.30
IUPAC Name(3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-7,12,13-trihydroxy-3,4,5,6,7,9,11,13-octamethyl-14-prop-2-enyl-oxacyclotetradecane-2,10-dione
SMILESC=CC[C@H]1OC(=O)[C@H](C)[C@@H](C)[C@H](C)[C@@H](C)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O
InChIInChI=1S/C24H42O6/c1-10-11-19-24(9,29)21(26)17(6)20(25)13(2)12-23(8,28)18(7)15(4)14(3)16(5)22(27)30-19/h10,13-19,21,26,28-29H,1,11-12H2,2-9H3/t13-,14+,15+,16-,17+,18-,19-,21-,23-,24-/m1/s1
InChIKeyPJKSRNUXPNDOMA-DUHSACJRSA-N
XLogP3.13
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.59
LogP ≤ 53.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-7,12,13-trihydroxy-3,4,5,6,7,9,11,13-octamethyl-14-prop-2-enyl-oxacyclotetradecane-2,10-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-7,12,13-trihydroxy-3,4,5,6,7,9,11,13-octamethyl-14-prop-2-enyl-oxacyclotetradecane-2,10-dione?
The IUPAC name of (3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-7,12,13-trihydroxy-3,4,5,6,7,9,11,13-octamethyl-14-prop-2-enyl-oxacyclotetradecane-2,10-dione (CID 59923933) is (3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-7,12,13-trihydroxy-3,4,5,6,7,9,11,13-octamethyl-14-prop-2-enyl-oxacyclotetradecane-2,10-dione.
What is the SMILES notation for (3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-7,12,13-trihydroxy-3,4,5,6,7,9,11,13-octamethyl-14-prop-2-enyl-oxacyclotetradecane-2,10-dione?
The canonical SMILES for (3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-7,12,13-trihydroxy-3,4,5,6,7,9,11,13-octamethyl-14-prop-2-enyl-oxacyclotetradecane-2,10-dione is C=CC[C@H]1OC(=O)[C@H](C)[C@@H](C)[C@H](C)[C@@H](C)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O.
What is the InChIKey of (3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-7,12,13-trihydroxy-3,4,5,6,7,9,11,13-octamethyl-14-prop-2-enyl-oxacyclotetradecane-2,10-dione?
The InChIKey is PJKSRNUXPNDOMA-DUHSACJRSA-N. The full InChI is InChI=1S/C24H42O6/c1-10-11-19-24(9,29)21(26)17(6)20(25)13(2)12-23(8,28)18(7)15(4)14(3)16(5)22(27)30-19/h10,13-19,21,26,28-29H,1,11-12H2,2-9H3/t13-,14+,15+,16-,17+,18-,19-,21-,23-,24-/m1/s1.
What are the key properties of (3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-7,12,13-trihydroxy-3,4,5,6,7,9,11,13-octamethyl-14-prop-2-enyl-oxacyclotetradecane-2,10-dione?
(3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-7,12,13-trihydroxy-3,4,5,6,7,9,11,13-octamethyl-14-prop-2-enyl-oxacyclotetradecane-2,10-dione has a molecular weight of 426.59 g/mol, XLogP of 3.13, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-7,12,13-trihydroxy-3,4,5,6,7,9,11,13-octamethyl-14-prop-2-enyl-oxacyclotetradecane-2,10-dione is sourced from PubChem (CID 59923933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).