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

C20H36O7 — CID 154702646

IUPAC(3R,4S,5R,6S,7S,9R,11R,12S,13R,14R)-4,6,12-trihydroxy-9-(hydroxymethyl)-3,5,7,11,13,14-hexamethyl-oxacyclotetradecane-2,10-dione
SMILESC[C@@H]1[C@@H](O)[C@@H](C)C[C@H](CO)C(=O)[C@H](C)[C@@H](O)[C@@H](C)[C@@H](C)OC(=O)[C@H](C)[C@H]1O
InChIInChI=1S/C20H36O7/c1-9-7-15(8-21)19(25)12(4)17(23)10(2)14(6)27-20(26)13(5)18(24)11(3)16(9)22/h9-18,21-24H,7-8H2,1-6H3/t9-,10-,11+,12+,13+,14+,15+,16-,17-,18-/m0/s1
InChIKeyRKGUUSRWPBMVOT-FTBTZSRISA-N
MW388.50 g/mol
LogP0.76
Rot. Bonds1

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

(3R,4S,5R,6S,7S,9R,11R,12S,13R,14R)-4,6,12-trihydroxy-9-(hydroxymethyl)-3,5,7,11,13,14-hexamethyl-oxacyclotetradecane-2,10-dione (PubChem CID 154702646) has the molecular formula C20H36O7 and a molecular weight of 388.50 g/mol. Its IUPAC name is (3R,4S,5R,6S,7S,9R,11R,12S,13R,14R)-4,6,12-trihydroxy-9-(hydroxymethyl)-3,5,7,11,13,14-hexamethyl-oxacyclotetradecane-2,10-dione.

Molecular Properties

Compound Name(3R,4S,5R,6S,7S,9R,11R,12S,13R,14R)-4,6,12-trihydroxy-9-(hydroxymethyl)-3,5,7,11,13,14-hexamethyl-oxacyclotetradecane-2,10-dione
PubChem CID154702646
Molecular FormulaC20H36O7
Molecular Weight388.50 g/mol
Exact Mass388.25
IUPAC Name(3R,4S,5R,6S,7S,9R,11R,12S,13R,14R)-4,6,12-trihydroxy-9-(hydroxymethyl)-3,5,7,11,13,14-hexamethyl-oxacyclotetradecane-2,10-dione
SMILESC[C@@H]1[C@@H](O)[C@@H](C)C[C@H](CO)C(=O)[C@H](C)[C@@H](O)[C@@H](C)[C@@H](C)OC(=O)[C@H](C)[C@H]1O
InChIInChI=1S/C20H36O7/c1-9-7-15(8-21)19(25)12(4)17(23)10(2)14(6)27-20(26)13(5)18(24)11(3)16(9)22/h9-18,21-24H,7-8H2,1-6H3/t9-,10-,11+,12+,13+,14+,15+,16-,17-,18-/m0/s1
InChIKeyRKGUUSRWPBMVOT-FTBTZSRISA-N
XLogP0.76
TPSA124.29 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.50
LogP ≤ 50.76
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of (3R,4S,5R,6S,7S,9R,11R,12S,13R,14R)-4,6,12-trihydroxy-9-(hydroxymethyl)-3,5,7,11,13,14-hexamethyl-oxacyclotetradecane-2,10-dione?
The IUPAC name of (3R,4S,5R,6S,7S,9R,11R,12S,13R,14R)-4,6,12-trihydroxy-9-(hydroxymethyl)-3,5,7,11,13,14-hexamethyl-oxacyclotetradecane-2,10-dione (CID 154702646) is (3R,4S,5R,6S,7S,9R,11R,12S,13R,14R)-4,6,12-trihydroxy-9-(hydroxymethyl)-3,5,7,11,13,14-hexamethyl-oxacyclotetradecane-2,10-dione.
What is the SMILES notation for (3R,4S,5R,6S,7S,9R,11R,12S,13R,14R)-4,6,12-trihydroxy-9-(hydroxymethyl)-3,5,7,11,13,14-hexamethyl-oxacyclotetradecane-2,10-dione?
The canonical SMILES for (3R,4S,5R,6S,7S,9R,11R,12S,13R,14R)-4,6,12-trihydroxy-9-(hydroxymethyl)-3,5,7,11,13,14-hexamethyl-oxacyclotetradecane-2,10-dione is C[C@@H]1[C@@H](O)[C@@H](C)C[C@H](CO)C(=O)[C@H](C)[C@@H](O)[C@@H](C)[C@@H](C)OC(=O)[C@H](C)[C@H]1O.
What is the InChIKey of (3R,4S,5R,6S,7S,9R,11R,12S,13R,14R)-4,6,12-trihydroxy-9-(hydroxymethyl)-3,5,7,11,13,14-hexamethyl-oxacyclotetradecane-2,10-dione?
The InChIKey is RKGUUSRWPBMVOT-FTBTZSRISA-N. The full InChI is InChI=1S/C20H36O7/c1-9-7-15(8-21)19(25)12(4)17(23)10(2)14(6)27-20(26)13(5)18(24)11(3)16(9)22/h9-18,21-24H,7-8H2,1-6H3/t9-,10-,11+,12+,13+,14+,15+,16-,17-,18-/m0/s1.
What are the key properties of (3R,4S,5R,6S,7S,9R,11R,12S,13R,14R)-4,6,12-trihydroxy-9-(hydroxymethyl)-3,5,7,11,13,14-hexamethyl-oxacyclotetradecane-2,10-dione?
(3R,4S,5R,6S,7S,9R,11R,12S,13R,14R)-4,6,12-trihydroxy-9-(hydroxymethyl)-3,5,7,11,13,14-hexamethyl-oxacyclotetradecane-2,10-dione has a molecular weight of 388.50 g/mol, XLogP of 0.76, 1 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,5R,6S,7S,9R,11R,12S,13R,14R)-4,6,12-trihydroxy-9-(hydroxymethyl)-3,5,7,11,13,14-hexamethyl-oxacyclotetradecane-2,10-dione is sourced from PubChem (CID 154702646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).