(5S,7R,9S,11E,14S)-5,7,9,11-tetramethyl-14-[(2R,3R,4S,5R,6R,7S)-3,5,7-trihydroxy-4,6-dimethylnonan-2-yl]-1-oxacyclotetradec-11-ene-2,4-dione

C28H50O6 — CID 102135093

IUPAC(5S,7R,9S,11E,14S)-5,7,9,11-tetramethyl-14-[(2R,3R,4S,5R,6R,7S)-3,5,7-trihydroxy-4,6-dimethylnonan-2-yl]-1-oxacyclotetradec-11-ene-2,4-dione
SMILESCC[C@H](O)[C@@H](C)[C@@H](O)[C@H](C)[C@@H](O)[C@@H](C)[C@@H]1C/C=C(\C)C[C@@H](C)C[C@@H](C)C[C@H](C)C(=O)CC(=O)O1
InChIInChI=1S/C28H50O6/c1-9-23(29)20(6)27(32)22(8)28(33)21(7)25-11-10-16(2)12-17(3)13-18(4)14-19(5)24(30)15-26(31)34-25/h10,17-23,25,27-29,32-33H,9,11-15H2,1-8H3/b16-10+/t17-,18-,19+,20-,21+,22+,23+,25+,27-,28+/m1/s1
InChIKeyKJKRQOTYPMAJRP-KNZJIETLSA-N
MW482.70 g/mol
LogP4.69
Rot. Bonds7

About (5S,7R,9S,11E,14S)-5,7,9,11-tetramethyl-14-[(2R,3R,4S,5R,6R,7S)-3,5,7-trihydroxy-4,6-dimethylnonan-2-yl]-1-oxacyclotetradec-11-ene-2,4-dione

(5S,7R,9S,11E,14S)-5,7,9,11-tetramethyl-14-[(2R,3R,4S,5R,6R,7S)-3,5,7-trihydroxy-4,6-dimethylnonan-2-yl]-1-oxacyclotetradec-11-ene-2,4-dione (PubChem CID 102135093) has the molecular formula C28H50O6 and a molecular weight of 482.70 g/mol. Its IUPAC name is (5S,7R,9S,11E,14S)-5,7,9,11-tetramethyl-14-[(2R,3R,4S,5R,6R,7S)-3,5,7-trihydroxy-4,6-dimethylnonan-2-yl]-1-oxacyclotetradec-11-ene-2,4-dione.

Molecular Properties

Compound Name(5S,7R,9S,11E,14S)-5,7,9,11-tetramethyl-14-[(2R,3R,4S,5R,6R,7S)-3,5,7-trihydroxy-4,6-dimethylnonan-2-yl]-1-oxacyclotetradec-11-ene-2,4-dione
PubChem CID102135093
Molecular FormulaC28H50O6
Molecular Weight482.70 g/mol
Exact Mass482.36
IUPAC Name(5S,7R,9S,11E,14S)-5,7,9,11-tetramethyl-14-[(2R,3R,4S,5R,6R,7S)-3,5,7-trihydroxy-4,6-dimethylnonan-2-yl]-1-oxacyclotetradec-11-ene-2,4-dione
SMILESCC[C@H](O)[C@@H](C)[C@@H](O)[C@H](C)[C@@H](O)[C@@H](C)[C@@H]1C/C=C(\C)C[C@@H](C)C[C@@H](C)C[C@H](C)C(=O)CC(=O)O1
InChIInChI=1S/C28H50O6/c1-9-23(29)20(6)27(32)22(8)28(33)21(7)25-11-10-16(2)12-17(3)13-18(4)14-19(5)24(30)15-26(31)34-25/h10,17-23,25,27-29,32-33H,9,11-15H2,1-8H3/b16-10+/t17-,18-,19+,20-,21+,22+,23+,25+,27-,28+/m1/s1
InChIKeyKJKRQOTYPMAJRP-KNZJIETLSA-N
XLogP4.69
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.70
LogP ≤ 54.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (5S,7R,9S,11E,14S)-5,7,9,11-tetramethyl-14-[(2R,3R,4S,5R,6R,7S)-3,5,7-trihydroxy-4,6-dimethylnonan-2-yl]-1-oxacyclotetradec-11-ene-2,4-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5S,7R,9S,11E,14S)-5,7,9,11-tetramethyl-14-[(2R,3R,4S,5R,6R,7S)-3,5,7-trihydroxy-4,6-dimethylnonan-2-yl]-1-oxacyclotetradec-11-ene-2,4-dione?
The IUPAC name of (5S,7R,9S,11E,14S)-5,7,9,11-tetramethyl-14-[(2R,3R,4S,5R,6R,7S)-3,5,7-trihydroxy-4,6-dimethylnonan-2-yl]-1-oxacyclotetradec-11-ene-2,4-dione (CID 102135093) is (5S,7R,9S,11E,14S)-5,7,9,11-tetramethyl-14-[(2R,3R,4S,5R,6R,7S)-3,5,7-trihydroxy-4,6-dimethylnonan-2-yl]-1-oxacyclotetradec-11-ene-2,4-dione.
What is the SMILES notation for (5S,7R,9S,11E,14S)-5,7,9,11-tetramethyl-14-[(2R,3R,4S,5R,6R,7S)-3,5,7-trihydroxy-4,6-dimethylnonan-2-yl]-1-oxacyclotetradec-11-ene-2,4-dione?
The canonical SMILES for (5S,7R,9S,11E,14S)-5,7,9,11-tetramethyl-14-[(2R,3R,4S,5R,6R,7S)-3,5,7-trihydroxy-4,6-dimethylnonan-2-yl]-1-oxacyclotetradec-11-ene-2,4-dione is CC[C@H](O)[C@@H](C)[C@@H](O)[C@H](C)[C@@H](O)[C@@H](C)[C@@H]1C/C=C(\C)C[C@@H](C)C[C@@H](C)C[C@H](C)C(=O)CC(=O)O1.
What is the InChIKey of (5S,7R,9S,11E,14S)-5,7,9,11-tetramethyl-14-[(2R,3R,4S,5R,6R,7S)-3,5,7-trihydroxy-4,6-dimethylnonan-2-yl]-1-oxacyclotetradec-11-ene-2,4-dione?
The InChIKey is KJKRQOTYPMAJRP-KNZJIETLSA-N. The full InChI is InChI=1S/C28H50O6/c1-9-23(29)20(6)27(32)22(8)28(33)21(7)25-11-10-16(2)12-17(3)13-18(4)14-19(5)24(30)15-26(31)34-25/h10,17-23,25,27-29,32-33H,9,11-15H2,1-8H3/b16-10+/t17-,18-,19+,20-,21+,22+,23+,25+,27-,28+/m1/s1.
What are the key properties of (5S,7R,9S,11E,14S)-5,7,9,11-tetramethyl-14-[(2R,3R,4S,5R,6R,7S)-3,5,7-trihydroxy-4,6-dimethylnonan-2-yl]-1-oxacyclotetradec-11-ene-2,4-dione?
(5S,7R,9S,11E,14S)-5,7,9,11-tetramethyl-14-[(2R,3R,4S,5R,6R,7S)-3,5,7-trihydroxy-4,6-dimethylnonan-2-yl]-1-oxacyclotetradec-11-ene-2,4-dione has a molecular weight of 482.70 g/mol, XLogP of 4.69, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,7R,9S,11E,14S)-5,7,9,11-tetramethyl-14-[(2R,3R,4S,5R,6R,7S)-3,5,7-trihydroxy-4,6-dimethylnonan-2-yl]-1-oxacyclotetradec-11-ene-2,4-dione is sourced from PubChem (CID 102135093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).