(3Z,5E,7R,8S,9S,11E,13E,15S,16R)-8-hydroxy-16-[(2S,3S,4S)-3-hydroxy-4-[(2R,4R,5S,6R)-4-hydroxy-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

C35H58O8 — CID 164538205

About (3Z,5E,7R,8S,9S,11E,13E,15S,16R)-8-hydroxy-16-[(2S,3S,4S)-3-hydroxy-4-[(2R,4R,5S,6R)-4-hydroxy-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

(3Z,5E,7R,8S,9S,11E,13E,15S,16R)-8-hydroxy-16-[(2S,3S,4S)-3-hydroxy-4-[(2R,4R,5S,6R)-4-hydroxy-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 164538205) has the molecular formula C35H58O8 and a molecular weight of 606.84 g/mol. Its IUPAC name is (3Z,5E,7R,8S,9S,11E,13E,15S,16R)-8-hydroxy-16-[(2S,3S,4S)-3-hydroxy-4-[(2R,4R,5S,6R)-4-hydroxy-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: (3Z,5E,7R,8S,9S,11E,13E,15S,16R)-8-hydroxy-16-[(2S,3S,4S)-3-hydroxy-4-[(2R,4R,5S,6R)-4-hydroxy-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: 164538205
• Molecular Formula: C35H58O8
• Molecular Weight: 606.84 g/mol
• Exact Mass: 606.41
• IUPAC Name: (3Z,5E,7R,8S,9S,11E,13E,15S,16R)-8-hydroxy-16-[(2S,3S,4S)-3-hydroxy-4-[(2R,4R,5S,6R)-4-hydroxy-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@@H]([C@@H](C)[C@@H](O)[C@H](C)[C@H]2C[C@@H](O)[C@H](C)[C@@H](C(C)C)O2)OC1=O
• InChI: InChI=1S/C35H58O8/c1-19(2)33-24(7)27(36)18-29(42-33)25(8)32(38)26(9)34-28(40-10)14-12-13-20(3)15-22(5)31(37)23(6)16-21(4)17-30(41-11)35(39)43-34/h12-14,16-17,19,22-29,31-34,36-38H,15,18H2,1-11H3/b14-12+,20-13+,21-16+,30-17-/t22-,23+,24-,25+,26-,27+,28-,29+,31-,32-,33+,34+/m0/s1
• InChIKey: DPMRXCGDQWBYHC-KUQKKUEKSA-N
• XLogP: 5.37
• TPSA: 114.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	606.84
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (3Z,5E,7R,8S,9S,11E,13E,15S,16R)-8-hydroxy-16-[(2S,3S,4S)-3-hydroxy-4-[(2R,4R,5S,6R)-4-hydroxy-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 (3Z,5E,7R,8S,9S,11E,13E,15S,16R)-8-hydroxy-16-[(2S,3S,4S)-3-hydroxy-4-[(2R,4R,5S,6R)-4-hydroxy-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 164538205) is (3Z,5E,7R,8S,9S,11E,13E,15S,16R)-8-hydroxy-16-[(2S,3S,4S)-3-hydroxy-4-[(2R,4R,5S,6R)-4-hydroxy-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 (3Z,5E,7R,8S,9S,11E,13E,15S,16R)-8-hydroxy-16-[(2S,3S,4S)-3-hydroxy-4-[(2R,4R,5S,6R)-4-hydroxy-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 (3Z,5E,7R,8S,9S,11E,13E,15S,16R)-8-hydroxy-16-[(2S,3S,4S)-3-hydroxy-4-[(2R,4R,5S,6R)-4-hydroxy-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@@H]([C@@H](C)[C@@H](O)[C@H](C)[C@H]2C[C@@H](O)[C@H](C)[C@@H](C(C)C)O2)OC1=O.

What is the InChIKey of (3Z,5E,7R,8S,9S,11E,13E,15S,16R)-8-hydroxy-16-[(2S,3S,4S)-3-hydroxy-4-[(2R,4R,5S,6R)-4-hydroxy-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 DPMRXCGDQWBYHC-KUQKKUEKSA-N. The full InChI is InChI=1S/C35H58O8/c1-19(2)33-24(7)27(36)18-29(42-33)25(8)32(38)26(9)34-28(40-10)14-12-13-20(3)15-22(5)31(37)23(6)16-21(4)17-30(41-11)35(39)43-34/h12-14,16-17,19,22-29,31-34,36-38H,15,18H2,1-11H3/b14-12+,20-13+,21-16+,30-17-/t22-,23+,24-,25+,26-,27+,28-,29+,31-,32-,33+,34+/m0/s1.

What are the key properties of (3Z,5E,7R,8S,9S,11E,13E,15S,16R)-8-hydroxy-16-[(2S,3S,4S)-3-hydroxy-4-[(2R,4R,5S,6R)-4-hydroxy-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?

(3Z,5E,7R,8S,9S,11E,13E,15S,16R)-8-hydroxy-16-[(2S,3S,4S)-3-hydroxy-4-[(2R,4R,5S,6R)-4-hydroxy-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 606.84 g/mol, XLogP of 5.37, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3Z,5E,7R,8S,9S,11E,13E,15S,16R)-8-hydroxy-16-[(2S,3S,4S)-3-hydroxy-4-[(2R,4R,5S,6R)-4-hydroxy-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 164538205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).