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

C36H60O9 — CID 163189221

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

(3E,5E,7R,8R,9S,11E,13E,15S)-8-hydroxy-16-[(2S,3R,4S)-3-hydroxy-4-[(2S,4S,5R,6S)-4-hydroxy-2-methoxy-5-methyl-6-propan-2-yloxan-2-yl]pentan-2-yl]-3,15-dimethoxy-5,7,9,11-tetramethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one (PubChem CID 163189221) has the molecular formula C36H60O9 and a molecular weight of 636.87 g/mol. Its IUPAC name is (3E,5E,7R,8R,9S,11E,13E,15S)-8-hydroxy-16-[(2S,3R,4S)-3-hydroxy-4-[(2S,4S,5R,6S)-4-hydroxy-2-methoxy-5-methyl-6-propan-2-yloxan-2-yl]pentan-2-yl]-3,15-dimethoxy-5,7,9,11-tetramethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one.

Molecular Properties

• Compound Name: (3E,5E,7R,8R,9S,11E,13E,15S)-8-hydroxy-16-[(2S,3R,4S)-3-hydroxy-4-[(2S,4S,5R,6S)-4-hydroxy-2-methoxy-5-methyl-6-propan-2-yloxan-2-yl]pentan-2-yl]-3,15-dimethoxy-5,7,9,11-tetramethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one
• PubChem CID: 163189221
• Molecular Formula: C36H60O9
• Molecular Weight: 636.87 g/mol
• Exact Mass: 636.42
• IUPAC Name: (3E,5E,7R,8R,9S,11E,13E,15S)-8-hydroxy-16-[(2S,3R,4S)-3-hydroxy-4-[(2S,4S,5R,6S)-4-hydroxy-2-methoxy-5-methyl-6-propan-2-yloxan-2-yl]pentan-2-yl]-3,15-dimethoxy-5,7,9,11-tetramethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one
• SMILES: CO/C1=C/C(C)=C/[C@@H](C)[C@H](O)[C@@H](C)C/C(C)=C/C=C/[C@H](OC)C([C@@H](C)[C@@H](O)[C@H](C)[C@]2(OC)C[C@H](O)[C@@H](C)[C@H](C(C)C)O2)OC1=O
• InChI: InChI=1S/C36H60O9/c1-20(2)33-25(7)28(37)19-36(43-12,45-33)27(9)32(39)26(8)34-29(41-10)15-13-14-21(3)16-23(5)31(38)24(6)17-22(4)18-30(42-11)35(40)44-34/h13-15,17-18,20,23-29,31-34,37-39H,16,19H2,1-12H3/b15-13+,21-14+,22-17+,30-18+/t23-,24+,25+,26-,27-,28-,29-,31+,32+,33-,34?,36-/m0/s1
• InChIKey: QITFETZTNYARLF-QIDLOVPESA-N
• XLogP: 5.35
• TPSA: 123.91 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	636.87
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of (3E,5E,7R,8R,9S,11E,13E,15S)-8-hydroxy-16-[(2S,3R,4S)-3-hydroxy-4-[(2S,4S,5R,6S)-4-hydroxy-2-methoxy-5-methyl-6-propan-2-yloxan-2-yl]pentan-2-yl]-3,15-dimethoxy-5,7,9,11-tetramethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one (CID 163189221) is (3E,5E,7R,8R,9S,11E,13E,15S)-8-hydroxy-16-[(2S,3R,4S)-3-hydroxy-4-[(2S,4S,5R,6S)-4-hydroxy-2-methoxy-5-methyl-6-propan-2-yloxan-2-yl]pentan-2-yl]-3,15-dimethoxy-5,7,9,11-tetramethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one.

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

The canonical SMILES for (3E,5E,7R,8R,9S,11E,13E,15S)-8-hydroxy-16-[(2S,3R,4S)-3-hydroxy-4-[(2S,4S,5R,6S)-4-hydroxy-2-methoxy-5-methyl-6-propan-2-yloxan-2-yl]pentan-2-yl]-3,15-dimethoxy-5,7,9,11-tetramethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one is CO/C1=C/C(C)=C/[C@@H](C)[C@H](O)[C@@H](C)C/C(C)=C/C=C/[C@H](OC)C([C@@H](C)[C@@H](O)[C@H](C)[C@]2(OC)C[C@H](O)[C@@H](C)[C@H](C(C)C)O2)OC1=O.

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

The InChIKey is QITFETZTNYARLF-QIDLOVPESA-N. The full InChI is InChI=1S/C36H60O9/c1-20(2)33-25(7)28(37)19-36(43-12,45-33)27(9)32(39)26(8)34-29(41-10)15-13-14-21(3)16-23(5)31(38)24(6)17-22(4)18-30(42-11)35(40)44-34/h13-15,17-18,20,23-29,31-34,37-39H,16,19H2,1-12H3/b15-13+,21-14+,22-17+,30-18+/t23-,24+,25+,26-,27-,28-,29-,31+,32+,33-,34?,36-/m0/s1.

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

(3E,5E,7R,8R,9S,11E,13E,15S)-8-hydroxy-16-[(2S,3R,4S)-3-hydroxy-4-[(2S,4S,5R,6S)-4-hydroxy-2-methoxy-5-methyl-6-propan-2-yloxan-2-yl]pentan-2-yl]-3,15-dimethoxy-5,7,9,11-tetramethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one has a molecular weight of 636.87 g/mol, XLogP of 5.35, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3E,5E,7R,8R,9S,11E,13E,15S)-8-hydroxy-16-[(2S,3R,4S)-3-hydroxy-4-[(2S,4S,5R,6S)-4-hydroxy-2-methoxy-5-methyl-6-propan-2-yloxan-2-yl]pentan-2-yl]-3,15-dimethoxy-5,7,9,11-tetramethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one is sourced from PubChem (CID 163189221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).