(3Z,5Z,7R,9S,11Z,13E,15S,16R)-16-[(2S)-1-[bis(4-methoxyphenyl)-phenylmethoxy]propan-2-yl]-8-hydroxy-3,15-dimethoxy-5,7,9,11-tetramethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one

C45H56O8 — CID 177391015

About (3Z,5Z,7R,9S,11Z,13E,15S,16R)-16-[(2S)-1-[bis(4-methoxyphenyl)-phenylmethoxy]propan-2-yl]-8-hydroxy-3,15-dimethoxy-5,7,9,11-tetramethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one

(3Z,5Z,7R,9S,11Z,13E,15S,16R)-16-[(2S)-1-[bis(4-methoxyphenyl)-phenylmethoxy]propan-2-yl]-8-hydroxy-3,15-dimethoxy-5,7,9,11-tetramethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one (PubChem CID 177391015) has the molecular formula C45H56O8 and a molecular weight of 724.94 g/mol. Its IUPAC name is (3Z,5Z,7R,9S,11Z,13E,15S,16R)-16-[(2S)-1-[bis(4-methoxyphenyl)-phenylmethoxy]propan-2-yl]-8-hydroxy-3,15-dimethoxy-5,7,9,11-tetramethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one.

Molecular Properties

• Compound Name: (3Z,5Z,7R,9S,11Z,13E,15S,16R)-16-[(2S)-1-[bis(4-methoxyphenyl)-phenylmethoxy]propan-2-yl]-8-hydroxy-3,15-dimethoxy-5,7,9,11-tetramethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one
• PubChem CID: 177391015
• Molecular Formula: C45H56O8
• Molecular Weight: 724.94 g/mol
• Exact Mass: 724.40
• IUPAC Name: (3Z,5Z,7R,9S,11Z,13E,15S,16R)-16-[(2S)-1-[bis(4-methoxyphenyl)-phenylmethoxy]propan-2-yl]-8-hydroxy-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(O)[C@@H](C)C/C(C)=C\C=C\[C@H](OC)[C@@H]([C@@H](C)COC(c2ccccc2)(c2ccc(OC)cc2)c2ccc(OC)cc2)OC1=O
• InChI: InChI=1S/C45H56O8/c1-30-14-13-17-40(50-8)43(53-44(47)41(51-9)28-31(2)27-33(4)42(46)32(3)26-30)34(5)29-52-45(35-15-11-10-12-16-35,36-18-22-38(48-6)23-19-36)37-20-24-39(49-7)25-21-37/h10-25,27-28,32-34,40,42-43,46H,26,29H2,1-9H3/b17-13+,30-14-,31-27-,41-28-/t32-,33+,34-,40-,42?,43+/m0/s1
• InChIKey: LUYNYFNWKQHWSY-DCRHTGIBSA-N
• XLogP: 8.59
• TPSA: 92.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	724.94
LogP ≤ 5	8.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (3Z,5Z,7R,9S,11Z,13E,15S,16R)-16-[(2S)-1-[bis(4-methoxyphenyl)-phenylmethoxy]propan-2-yl]-8-hydroxy-3,15-dimethoxy-5,7,9,11-tetramethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one (CID 177391015) is (3Z,5Z,7R,9S,11Z,13E,15S,16R)-16-[(2S)-1-[bis(4-methoxyphenyl)-phenylmethoxy]propan-2-yl]-8-hydroxy-3,15-dimethoxy-5,7,9,11-tetramethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one.

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

The canonical SMILES for (3Z,5Z,7R,9S,11Z,13E,15S,16R)-16-[(2S)-1-[bis(4-methoxyphenyl)-phenylmethoxy]propan-2-yl]-8-hydroxy-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(O)[C@@H](C)C/C(C)=C\C=C\[C@H](OC)[C@@H]([C@@H](C)COC(c2ccccc2)(c2ccc(OC)cc2)c2ccc(OC)cc2)OC1=O.

What is the InChIKey of (3Z,5Z,7R,9S,11Z,13E,15S,16R)-16-[(2S)-1-[bis(4-methoxyphenyl)-phenylmethoxy]propan-2-yl]-8-hydroxy-3,15-dimethoxy-5,7,9,11-tetramethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one?

The InChIKey is LUYNYFNWKQHWSY-DCRHTGIBSA-N. The full InChI is InChI=1S/C45H56O8/c1-30-14-13-17-40(50-8)43(53-44(47)41(51-9)28-31(2)27-33(4)42(46)32(3)26-30)34(5)29-52-45(35-15-11-10-12-16-35,36-18-22-38(48-6)23-19-36)37-20-24-39(49-7)25-21-37/h10-25,27-28,32-34,40,42-43,46H,26,29H2,1-9H3/b17-13+,30-14-,31-27-,41-28-/t32-,33+,34-,40-,42?,43+/m0/s1.

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

(3Z,5Z,7R,9S,11Z,13E,15S,16R)-16-[(2S)-1-[bis(4-methoxyphenyl)-phenylmethoxy]propan-2-yl]-8-hydroxy-3,15-dimethoxy-5,7,9,11-tetramethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one has a molecular weight of 724.94 g/mol, XLogP of 8.59, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3Z,5Z,7R,9S,11Z,13E,15S,16R)-16-[(2S)-1-[bis(4-methoxyphenyl)-phenylmethoxy]propan-2-yl]-8-hydroxy-3,15-dimethoxy-5,7,9,11-tetramethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one is sourced from PubChem (CID 177391015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).