(4R,9E,11S,12S)-4-hydroxy-12-[(2E,4E,6R,7S)-7-hydroxy-7-[(2R,3R)-3-[(2R,3S)-3-methoxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-11-methyl-1-oxacyclododec-9-en-2-one

C28H46O6 — CID 73350771

IUPAC(4R,9E,11S,12S)-4-hydroxy-12-[(2E,4E,6R,7S)-7-hydroxy-7-[(2R,3R)-3-[(2R,3S)-3-methoxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-11-methyl-1-oxacyclododec-9-en-2-one
SMILESCC[C@H](OC)[C@@H](C)[C@H]1O[C@@H]1[C@@H](O)[C@H](C)/C=C/C=C(\C)[C@H]1OC(=O)C[C@H](O)CCCC/C=C/[C@@H]1C
InChIInChI=1S/C28H46O6/c1-7-23(32-6)21(5)27-28(34-27)25(31)18(2)14-12-15-20(4)26-19(3)13-10-8-9-11-16-22(29)17-24(30)33-26/h10,12-15,18-19,21-23,25-29,31H,7-9,11,16-17H2,1-6H3/b13-10+,14-12+,20-15+/t18-,19+,21-,22-,23+,25+,26+,27-,28-/m1/s1
InChIKeyFAUMHAVDSPSFST-UDHJJICPSA-N
MW478.67 g/mol
LogP4.74
Rot. Bonds9

About (4R,9E,11S,12S)-4-hydroxy-12-[(2E,4E,6R,7S)-7-hydroxy-7-[(2R,3R)-3-[(2R,3S)-3-methoxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-11-methyl-1-oxacyclododec-9-en-2-one

(4R,9E,11S,12S)-4-hydroxy-12-[(2E,4E,6R,7S)-7-hydroxy-7-[(2R,3R)-3-[(2R,3S)-3-methoxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-11-methyl-1-oxacyclododec-9-en-2-one (PubChem CID 73350771) has the molecular formula C28H46O6 and a molecular weight of 478.67 g/mol. Its IUPAC name is (4R,9E,11S,12S)-4-hydroxy-12-[(2E,4E,6R,7S)-7-hydroxy-7-[(2R,3R)-3-[(2R,3S)-3-methoxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-11-methyl-1-oxacyclododec-9-en-2-one.

Molecular Properties

Compound Name(4R,9E,11S,12S)-4-hydroxy-12-[(2E,4E,6R,7S)-7-hydroxy-7-[(2R,3R)-3-[(2R,3S)-3-methoxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-11-methyl-1-oxacyclododec-9-en-2-one
PubChem CID73350771
Molecular FormulaC28H46O6
Molecular Weight478.67 g/mol
Exact Mass478.33
IUPAC Name(4R,9E,11S,12S)-4-hydroxy-12-[(2E,4E,6R,7S)-7-hydroxy-7-[(2R,3R)-3-[(2R,3S)-3-methoxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-11-methyl-1-oxacyclododec-9-en-2-one
SMILESCC[C@H](OC)[C@@H](C)[C@H]1O[C@@H]1[C@@H](O)[C@H](C)/C=C/C=C(\C)[C@H]1OC(=O)C[C@H](O)CCCC/C=C/[C@@H]1C
InChIInChI=1S/C28H46O6/c1-7-23(32-6)21(5)27-28(34-27)25(31)18(2)14-12-15-20(4)26-19(3)13-10-8-9-11-16-22(29)17-24(30)33-26/h10,12-15,18-19,21-23,25-29,31H,7-9,11,16-17H2,1-6H3/b13-10+,14-12+,20-15+/t18-,19+,21-,22-,23+,25+,26+,27-,28-/m1/s1
InChIKeyFAUMHAVDSPSFST-UDHJJICPSA-N
XLogP4.74
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.67
LogP ≤ 54.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (4R,9E,11S,12S)-4-hydroxy-12-[(2E,4E,6R,7S)-7-hydroxy-7-[(2R,3R)-3-[(2R,3S)-3-methoxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-11-methyl-1-oxacyclododec-9-en-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4R,9E,11S,12S)-4-hydroxy-12-[(2E,4E,6R,7S)-7-hydroxy-7-[(2R,3R)-3-[(2R,3S)-3-methoxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-11-methyl-1-oxacyclododec-9-en-2-one?
The IUPAC name of (4R,9E,11S,12S)-4-hydroxy-12-[(2E,4E,6R,7S)-7-hydroxy-7-[(2R,3R)-3-[(2R,3S)-3-methoxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-11-methyl-1-oxacyclododec-9-en-2-one (CID 73350771) is (4R,9E,11S,12S)-4-hydroxy-12-[(2E,4E,6R,7S)-7-hydroxy-7-[(2R,3R)-3-[(2R,3S)-3-methoxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-11-methyl-1-oxacyclododec-9-en-2-one.
What is the SMILES notation for (4R,9E,11S,12S)-4-hydroxy-12-[(2E,4E,6R,7S)-7-hydroxy-7-[(2R,3R)-3-[(2R,3S)-3-methoxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-11-methyl-1-oxacyclododec-9-en-2-one?
The canonical SMILES for (4R,9E,11S,12S)-4-hydroxy-12-[(2E,4E,6R,7S)-7-hydroxy-7-[(2R,3R)-3-[(2R,3S)-3-methoxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-11-methyl-1-oxacyclododec-9-en-2-one is CC[C@H](OC)[C@@H](C)[C@H]1O[C@@H]1[C@@H](O)[C@H](C)/C=C/C=C(\C)[C@H]1OC(=O)C[C@H](O)CCCC/C=C/[C@@H]1C.
What is the InChIKey of (4R,9E,11S,12S)-4-hydroxy-12-[(2E,4E,6R,7S)-7-hydroxy-7-[(2R,3R)-3-[(2R,3S)-3-methoxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-11-methyl-1-oxacyclododec-9-en-2-one?
The InChIKey is FAUMHAVDSPSFST-UDHJJICPSA-N. The full InChI is InChI=1S/C28H46O6/c1-7-23(32-6)21(5)27-28(34-27)25(31)18(2)14-12-15-20(4)26-19(3)13-10-8-9-11-16-22(29)17-24(30)33-26/h10,12-15,18-19,21-23,25-29,31H,7-9,11,16-17H2,1-6H3/b13-10+,14-12+,20-15+/t18-,19+,21-,22-,23+,25+,26+,27-,28-/m1/s1.
What are the key properties of (4R,9E,11S,12S)-4-hydroxy-12-[(2E,4E,6R,7S)-7-hydroxy-7-[(2R,3R)-3-[(2R,3S)-3-methoxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-11-methyl-1-oxacyclododec-9-en-2-one?
(4R,9E,11S,12S)-4-hydroxy-12-[(2E,4E,6R,7S)-7-hydroxy-7-[(2R,3R)-3-[(2R,3S)-3-methoxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-11-methyl-1-oxacyclododec-9-en-2-one has a molecular weight of 478.67 g/mol, XLogP of 4.74, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,9E,11S,12S)-4-hydroxy-12-[(2E,4E,6R,7S)-7-hydroxy-7-[(2R,3R)-3-[(2R,3S)-3-methoxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-11-methyl-1-oxacyclododec-9-en-2-one is sourced from PubChem (CID 73350771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).