(3E,5E,7R,8S,11E,13E,15S,16R)-16-[(2S,3R,4S)-4-[(2S,4R,5S,6R)-2,4-dihydroxy-5-methyl-6-propan-2-yloxan-2-yl]-3-hydroxypentan-2-yl]-3-fluoro-8-hydroxy-15-methoxy-5,7,9,11-tetramethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one

C34H55FO8 — CID 132540005

About (3E,5E,7R,8S,11E,13E,15S,16R)-16-[(2S,3R,4S)-4-[(2S,4R,5S,6R)-2,4-dihydroxy-5-methyl-6-propan-2-yloxan-2-yl]-3-hydroxypentan-2-yl]-3-fluoro-8-hydroxy-15-methoxy-5,7,9,11-tetramethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one

(3E,5E,7R,8S,11E,13E,15S,16R)-16-[(2S,3R,4S)-4-[(2S,4R,5S,6R)-2,4-dihydroxy-5-methyl-6-propan-2-yloxan-2-yl]-3-hydroxypentan-2-yl]-3-fluoro-8-hydroxy-15-methoxy-5,7,9,11-tetramethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one (PubChem CID 132540005) has the molecular formula C34H55FO8 and a molecular weight of 610.80 g/mol. Its IUPAC name is (3E,5E,7R,8S,11E,13E,15S,16R)-16-[(2S,3R,4S)-4-[(2S,4R,5S,6R)-2,4-dihydroxy-5-methyl-6-propan-2-yloxan-2-yl]-3-hydroxypentan-2-yl]-3-fluoro-8-hydroxy-15-methoxy-5,7,9,11-tetramethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one.

Molecular Properties

• Compound Name: (3E,5E,7R,8S,11E,13E,15S,16R)-16-[(2S,3R,4S)-4-[(2S,4R,5S,6R)-2,4-dihydroxy-5-methyl-6-propan-2-yloxan-2-yl]-3-hydroxypentan-2-yl]-3-fluoro-8-hydroxy-15-methoxy-5,7,9,11-tetramethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one
• PubChem CID: 132540005
• Molecular Formula: C34H55FO8
• Molecular Weight: 610.80 g/mol
• Exact Mass: 610.39
• IUPAC Name: (3E,5E,7R,8S,11E,13E,15S,16R)-16-[(2S,3R,4S)-4-[(2S,4R,5S,6R)-2,4-dihydroxy-5-methyl-6-propan-2-yloxan-2-yl]-3-hydroxypentan-2-yl]-3-fluoro-8-hydroxy-15-methoxy-5,7,9,11-tetramethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one
• SMILES: CO[C@H]1/C=C/C=C(\C)CC(C)[C@H](O)[C@H](C)/C=C(C)/C=C(/F)C(=O)O[C@@H]1[C@@H](C)[C@@H](O)[C@H](C)[C@]1(O)C[C@@H](O)[C@H](C)[C@@H](C(C)C)O1
• InChI: InChI=1S/C34H55FO8/c1-18(2)31-23(7)27(36)17-34(40,43-31)25(9)30(38)24(8)32-28(41-10)13-11-12-19(3)14-21(5)29(37)22(6)15-20(4)16-26(35)33(39)42-32/h11-13,15-16,18,21-25,27-32,36-38,40H,14,17H2,1-10H3/b13-11+,19-12+,20-15+,26-16+/t21?,22-,23+,24+,25+,27-,28+,29+,30-,31-,32-,34+/m1/s1
• InChIKey: CBHUUCCGLVYKBV-AJPPBHMLSA-N
• XLogP: 5.02
• TPSA: 125.68 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	610.80
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (3E,5E,7R,8S,11E,13E,15S,16R)-16-[(2S,3R,4S)-4-[(2S,4R,5S,6R)-2,4-dihydroxy-5-methyl-6-propan-2-yloxan-2-yl]-3-hydroxypentan-2-yl]-3-fluoro-8-hydroxy-15-methoxy-5,7,9,11-tetramethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one?

The IUPAC name of (3E,5E,7R,8S,11E,13E,15S,16R)-16-[(2S,3R,4S)-4-[(2S,4R,5S,6R)-2,4-dihydroxy-5-methyl-6-propan-2-yloxan-2-yl]-3-hydroxypentan-2-yl]-3-fluoro-8-hydroxy-15-methoxy-5,7,9,11-tetramethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one (CID 132540005) is (3E,5E,7R,8S,11E,13E,15S,16R)-16-[(2S,3R,4S)-4-[(2S,4R,5S,6R)-2,4-dihydroxy-5-methyl-6-propan-2-yloxan-2-yl]-3-hydroxypentan-2-yl]-3-fluoro-8-hydroxy-15-methoxy-5,7,9,11-tetramethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one.

What is the SMILES notation for (3E,5E,7R,8S,11E,13E,15S,16R)-16-[(2S,3R,4S)-4-[(2S,4R,5S,6R)-2,4-dihydroxy-5-methyl-6-propan-2-yloxan-2-yl]-3-hydroxypentan-2-yl]-3-fluoro-8-hydroxy-15-methoxy-5,7,9,11-tetramethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one?

The canonical SMILES for (3E,5E,7R,8S,11E,13E,15S,16R)-16-[(2S,3R,4S)-4-[(2S,4R,5S,6R)-2,4-dihydroxy-5-methyl-6-propan-2-yloxan-2-yl]-3-hydroxypentan-2-yl]-3-fluoro-8-hydroxy-15-methoxy-5,7,9,11-tetramethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one is CO[C@H]1/C=C/C=C(\C)CC(C)[C@H](O)[C@H](C)/C=C(C)/C=C(/F)C(=O)O[C@@H]1[C@@H](C)[C@@H](O)[C@H](C)[C@]1(O)C[C@@H](O)[C@H](C)[C@@H](C(C)C)O1.

What is the InChIKey of (3E,5E,7R,8S,11E,13E,15S,16R)-16-[(2S,3R,4S)-4-[(2S,4R,5S,6R)-2,4-dihydroxy-5-methyl-6-propan-2-yloxan-2-yl]-3-hydroxypentan-2-yl]-3-fluoro-8-hydroxy-15-methoxy-5,7,9,11-tetramethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one?

The InChIKey is CBHUUCCGLVYKBV-AJPPBHMLSA-N. The full InChI is InChI=1S/C34H55FO8/c1-18(2)31-23(7)27(36)17-34(40,43-31)25(9)30(38)24(8)32-28(41-10)13-11-12-19(3)14-21(5)29(37)22(6)15-20(4)16-26(35)33(39)42-32/h11-13,15-16,18,21-25,27-32,36-38,40H,14,17H2,1-10H3/b13-11+,19-12+,20-15+,26-16+/t21?,22-,23+,24+,25+,27-,28+,29+,30-,31-,32-,34+/m1/s1.

What are the key properties of (3E,5E,7R,8S,11E,13E,15S,16R)-16-[(2S,3R,4S)-4-[(2S,4R,5S,6R)-2,4-dihydroxy-5-methyl-6-propan-2-yloxan-2-yl]-3-hydroxypentan-2-yl]-3-fluoro-8-hydroxy-15-methoxy-5,7,9,11-tetramethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one?

(3E,5E,7R,8S,11E,13E,15S,16R)-16-[(2S,3R,4S)-4-[(2S,4R,5S,6R)-2,4-dihydroxy-5-methyl-6-propan-2-yloxan-2-yl]-3-hydroxypentan-2-yl]-3-fluoro-8-hydroxy-15-methoxy-5,7,9,11-tetramethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one has a molecular weight of 610.80 g/mol, XLogP of 5.02, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3E,5E,7R,8S,11E,13E,15S,16R)-16-[(2S,3R,4S)-4-[(2S,4R,5S,6R)-2,4-dihydroxy-5-methyl-6-propan-2-yloxan-2-yl]-3-hydroxypentan-2-yl]-3-fluoro-8-hydroxy-15-methoxy-5,7,9,11-tetramethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one is sourced from PubChem (CID 132540005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).