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

C36H60O8 — CID 132551685

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

(3E,5E,7R,8S,9S,11E,13E,15S,16R)-8-hydroxy-16-[(2S,3R,4S)-3-hydroxy-4-[(2R,4R,5S,6R)-4-hydroxy-2-methoxy-5-methyl-6-propan-2-yloxan-2-yl]pentan-2-yl]-15-methoxy-3,5,7,9,11-pentamethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one (PubChem CID 132551685) has the molecular formula C36H60O8 and a molecular weight of 620.87 g/mol. Its IUPAC name is (3E,5E,7R,8S,9S,11E,13E,15S,16R)-8-hydroxy-16-[(2S,3R,4S)-3-hydroxy-4-[(2R,4R,5S,6R)-4-hydroxy-2-methoxy-5-methyl-6-propan-2-yloxan-2-yl]pentan-2-yl]-15-methoxy-3,5,7,9,11-pentamethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one.

Molecular Properties

• Compound Name: (3E,5E,7R,8S,9S,11E,13E,15S,16R)-8-hydroxy-16-[(2S,3R,4S)-3-hydroxy-4-[(2R,4R,5S,6R)-4-hydroxy-2-methoxy-5-methyl-6-propan-2-yloxan-2-yl]pentan-2-yl]-15-methoxy-3,5,7,9,11-pentamethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one
• PubChem CID: 132551685
• Molecular Formula: C36H60O8
• Molecular Weight: 620.87 g/mol
• Exact Mass: 620.43
• IUPAC Name: (3E,5E,7R,8S,9S,11E,13E,15S,16R)-8-hydroxy-16-[(2S,3R,4S)-3-hydroxy-4-[(2R,4R,5S,6R)-4-hydroxy-2-methoxy-5-methyl-6-propan-2-yloxan-2-yl]pentan-2-yl]-15-methoxy-3,5,7,9,11-pentamethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one
• SMILES: CO[C@H]1/C=C/C=C(\C)C[C@H](C)[C@H](O)[C@H](C)/C=C(C)/C=C(\C)C(=O)O[C@@H]1[C@@H](C)[C@@H](O)[C@H](C)[C@@]1(OC)C[C@@H](O)[C@H](C)[C@@H](C(C)C)O1
• InChI: InChI=1S/C36H60O8/c1-20(2)33-26(8)29(37)19-36(42-12,44-33)28(10)32(39)27(9)34-30(41-11)15-13-14-21(3)16-23(5)31(38)24(6)17-22(4)18-25(7)35(40)43-34/h13-15,17-18,20,23-24,26-34,37-39H,16,19H2,1-12H3/b15-13+,21-14+,22-17+,25-18+/t23-,24+,26-,27-,28-,29+,30-,31-,32+,33+,34+,36+/m0/s1
• InChIKey: RKUVBVJPAMVHBK-FQXKNZMXSA-N
• XLogP: 5.76
• TPSA: 114.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	620.87
LogP ≤ 5	5.76
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of (3E,5E,7R,8S,9S,11E,13E,15S,16R)-8-hydroxy-16-[(2S,3R,4S)-3-hydroxy-4-[(2R,4R,5S,6R)-4-hydroxy-2-methoxy-5-methyl-6-propan-2-yloxan-2-yl]pentan-2-yl]-15-methoxy-3,5,7,9,11-pentamethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one (CID 132551685) is (3E,5E,7R,8S,9S,11E,13E,15S,16R)-8-hydroxy-16-[(2S,3R,4S)-3-hydroxy-4-[(2R,4R,5S,6R)-4-hydroxy-2-methoxy-5-methyl-6-propan-2-yloxan-2-yl]pentan-2-yl]-15-methoxy-3,5,7,9,11-pentamethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one.

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

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

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

The InChIKey is RKUVBVJPAMVHBK-FQXKNZMXSA-N. The full InChI is InChI=1S/C36H60O8/c1-20(2)33-26(8)29(37)19-36(42-12,44-33)28(10)32(39)27(9)34-30(41-11)15-13-14-21(3)16-23(5)31(38)24(6)17-22(4)18-25(7)35(40)43-34/h13-15,17-18,20,23-24,26-34,37-39H,16,19H2,1-12H3/b15-13+,21-14+,22-17+,25-18+/t23-,24+,26-,27-,28-,29+,30-,31-,32+,33+,34+,36+/m0/s1.

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

(3E,5E,7R,8S,9S,11E,13E,15S,16R)-8-hydroxy-16-[(2S,3R,4S)-3-hydroxy-4-[(2R,4R,5S,6R)-4-hydroxy-2-methoxy-5-methyl-6-propan-2-yloxan-2-yl]pentan-2-yl]-15-methoxy-3,5,7,9,11-pentamethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one has a molecular weight of 620.87 g/mol, XLogP of 5.76, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3E,5E,7R,8S,9S,11E,13E,15S,16R)-8-hydroxy-16-[(2S,3R,4S)-3-hydroxy-4-[(2R,4R,5S,6R)-4-hydroxy-2-methoxy-5-methyl-6-propan-2-yloxan-2-yl]pentan-2-yl]-15-methoxy-3,5,7,9,11-pentamethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one is sourced from PubChem (CID 132551685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).