(3R,4S,5R,6R,7R,9R,11R,12S,13R,14R)-4-[(4R,5S,6R)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-14-ethyl-6,7,12-trihydroxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione

C28H50O10 — CID 156580401

IUPAC(3R,4S,5R,6R,7R,9R,11R,12S,13R,14R)-4-[(4R,5S,6R)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-14-ethyl-6,7,12-trihydroxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione
SMILESCC[C@H]1OC(=O)[C@H](C)[C@@H](OC2C[C@@](C)(O)[C@@H](O)[C@@H](C)O2)[C@H](C)[C@@H](O)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@H]1C
InChIInChI=1S/C28H50O10/c1-10-19-14(3)22(30)15(4)21(29)13(2)11-27(8,34)24(31)16(5)23(17(6)26(33)37-19)38-20-12-28(9,35)25(32)18(7)36-20/h13-20,22-25,30-32,34-35H,10-12H2,1-9H3/t13-,14+,15+,16+,17-,18-,19-,20?,22+,23+,24-,25+,27-,28-/m1/s1
InChIKeyWWWXDCNRNMZGEN-GVVXFWDLSA-N
MW546.70 g/mol
LogP1.57
Rot. Bonds3

About (3R,4S,5R,6R,7R,9R,11R,12S,13R,14R)-4-[(4R,5S,6R)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-14-ethyl-6,7,12-trihydroxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione

(3R,4S,5R,6R,7R,9R,11R,12S,13R,14R)-4-[(4R,5S,6R)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-14-ethyl-6,7,12-trihydroxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione (PubChem CID 156580401) has the molecular formula C28H50O10 and a molecular weight of 546.70 g/mol. Its IUPAC name is (3R,4S,5R,6R,7R,9R,11R,12S,13R,14R)-4-[(4R,5S,6R)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-14-ethyl-6,7,12-trihydroxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione.

Molecular Properties

Compound Name(3R,4S,5R,6R,7R,9R,11R,12S,13R,14R)-4-[(4R,5S,6R)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-14-ethyl-6,7,12-trihydroxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione
PubChem CID156580401
Molecular FormulaC28H50O10
Molecular Weight546.70 g/mol
Exact Mass546.34
IUPAC Name(3R,4S,5R,6R,7R,9R,11R,12S,13R,14R)-4-[(4R,5S,6R)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-14-ethyl-6,7,12-trihydroxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione
SMILESCC[C@H]1OC(=O)[C@H](C)[C@@H](OC2C[C@@](C)(O)[C@@H](O)[C@@H](C)O2)[C@H](C)[C@@H](O)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@H]1C
InChIInChI=1S/C28H50O10/c1-10-19-14(3)22(30)15(4)21(29)13(2)11-27(8,34)24(31)16(5)23(17(6)26(33)37-19)38-20-12-28(9,35)25(32)18(7)36-20/h13-20,22-25,30-32,34-35H,10-12H2,1-9H3/t13-,14+,15+,16+,17-,18-,19-,20?,22+,23+,24-,25+,27-,28-/m1/s1
InChIKeyWWWXDCNRNMZGEN-GVVXFWDLSA-N
XLogP1.57
TPSA162.98 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.70
LogP ≤ 51.57
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Analyze (3R,4S,5R,6R,7R,9R,11R,12S,13R,14R)-4-[(4R,5S,6R)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-14-ethyl-6,7,12-trihydroxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,4S,5R,6R,7R,9R,11R,12S,13R,14R)-4-[(4R,5S,6R)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-14-ethyl-6,7,12-trihydroxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione?
The IUPAC name of (3R,4S,5R,6R,7R,9R,11R,12S,13R,14R)-4-[(4R,5S,6R)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-14-ethyl-6,7,12-trihydroxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione (CID 156580401) is (3R,4S,5R,6R,7R,9R,11R,12S,13R,14R)-4-[(4R,5S,6R)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-14-ethyl-6,7,12-trihydroxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione.
What is the SMILES notation for (3R,4S,5R,6R,7R,9R,11R,12S,13R,14R)-4-[(4R,5S,6R)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-14-ethyl-6,7,12-trihydroxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione?
The canonical SMILES for (3R,4S,5R,6R,7R,9R,11R,12S,13R,14R)-4-[(4R,5S,6R)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-14-ethyl-6,7,12-trihydroxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione is CC[C@H]1OC(=O)[C@H](C)[C@@H](OC2C[C@@](C)(O)[C@@H](O)[C@@H](C)O2)[C@H](C)[C@@H](O)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@H]1C.
What is the InChIKey of (3R,4S,5R,6R,7R,9R,11R,12S,13R,14R)-4-[(4R,5S,6R)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-14-ethyl-6,7,12-trihydroxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione?
The InChIKey is WWWXDCNRNMZGEN-GVVXFWDLSA-N. The full InChI is InChI=1S/C28H50O10/c1-10-19-14(3)22(30)15(4)21(29)13(2)11-27(8,34)24(31)16(5)23(17(6)26(33)37-19)38-20-12-28(9,35)25(32)18(7)36-20/h13-20,22-25,30-32,34-35H,10-12H2,1-9H3/t13-,14+,15+,16+,17-,18-,19-,20?,22+,23+,24-,25+,27-,28-/m1/s1.
What are the key properties of (3R,4S,5R,6R,7R,9R,11R,12S,13R,14R)-4-[(4R,5S,6R)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-14-ethyl-6,7,12-trihydroxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione?
(3R,4S,5R,6R,7R,9R,11R,12S,13R,14R)-4-[(4R,5S,6R)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-14-ethyl-6,7,12-trihydroxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione has a molecular weight of 546.70 g/mol, XLogP of 1.57, 3 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,5R,6R,7R,9R,11R,12S,13R,14R)-4-[(4R,5S,6R)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-14-ethyl-6,7,12-trihydroxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione is sourced from PubChem (CID 156580401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).