(3E,5E,7R,8S,9S,11E,13E,15S,16R)-16-[(2S,3R,4S)-6-[(4R,5S,6R)-2,2-ditert-butyl-6-ethyl-5-methyl-1,3,2-dioxasilinan-4-yl]-3-hydroxy-4-methyl-5-oxohexan-2-yl]-15-methoxy-3,5,7,9,11-pentamethyl-8-trimethylsilyloxy-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one

C45H80O8Si2 — CID 10887312

About (3E,5E,7R,8S,9S,11E,13E,15S,16R)-16-[(2S,3R,4S)-6-[(4R,5S,6R)-2,2-ditert-butyl-6-ethyl-5-methyl-1,3,2-dioxasilinan-4-yl]-3-hydroxy-4-methyl-5-oxohexan-2-yl]-15-methoxy-3,5,7,9,11-pentamethyl-8-trimethylsilyloxy-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one

(3E,5E,7R,8S,9S,11E,13E,15S,16R)-16-[(2S,3R,4S)-6-[(4R,5S,6R)-2,2-ditert-butyl-6-ethyl-5-methyl-1,3,2-dioxasilinan-4-yl]-3-hydroxy-4-methyl-5-oxohexan-2-yl]-15-methoxy-3,5,7,9,11-pentamethyl-8-trimethylsilyloxy-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one (PubChem CID 10887312) has the molecular formula C45H80O8Si2 and a molecular weight of 805.30 g/mol. Its IUPAC name is (3E,5E,7R,8S,9S,11E,13E,15S,16R)-16-[(2S,3R,4S)-6-[(4R,5S,6R)-2,2-ditert-butyl-6-ethyl-5-methyl-1,3,2-dioxasilinan-4-yl]-3-hydroxy-4-methyl-5-oxohexan-2-yl]-15-methoxy-3,5,7,9,11-pentamethyl-8-trimethylsilyloxy-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one.

Molecular Properties

• Compound Name: (3E,5E,7R,8S,9S,11E,13E,15S,16R)-16-[(2S,3R,4S)-6-[(4R,5S,6R)-2,2-ditert-butyl-6-ethyl-5-methyl-1,3,2-dioxasilinan-4-yl]-3-hydroxy-4-methyl-5-oxohexan-2-yl]-15-methoxy-3,5,7,9,11-pentamethyl-8-trimethylsilyloxy-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one
• PubChem CID: 10887312
• Molecular Formula: C45H80O8Si2
• Molecular Weight: 805.30 g/mol
• Exact Mass: 804.54
• IUPAC Name: (3E,5E,7R,8S,9S,11E,13E,15S,16R)-16-[(2S,3R,4S)-6-[(4R,5S,6R)-2,2-ditert-butyl-6-ethyl-5-methyl-1,3,2-dioxasilinan-4-yl]-3-hydroxy-4-methyl-5-oxohexan-2-yl]-15-methoxy-3,5,7,9,11-pentamethyl-8-trimethylsilyloxy-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one
• SMILES: CC[C@H]1O[Si](C(C)(C)C)(C(C)(C)C)O[C@H](CC(=O)[C@@H](C)[C@H](O)[C@H](C)[C@H]2OC(=O)/C(C)=C/C(C)=C/[C@@H](C)[C@@H](O[Si](C)(C)C)[C@@H](C)C/C(C)=C/C=C/[C@@H]2OC)[C@H]1C
• InChI: InChI=1S/C45H80O8Si2/c1-20-37-34(8)39(52-55(51-37,44(10,11)12)45(13,14)15)27-36(46)33(7)40(47)35(9)42-38(49-16)23-21-22-28(2)24-30(4)41(53-54(17,18)19)31(5)25-29(3)26-32(6)43(48)50-42/h21-23,25-26,30-31,33-35,37-42,47H,20,24,27H2,1-19H3/b23-21+,28-22+,29-25+,32-26+/t30-,31+,33+,34-,35-,37+,38-,39+,40-,41-,42+/m0/s1
• InChIKey: NLWCXSVJQOUGNC-YEHJAGPNSA-N
• XLogP: 10.67
• TPSA: 100.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	805.30
LogP ≤ 5	10.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (3E,5E,7R,8S,9S,11E,13E,15S,16R)-16-[(2S,3R,4S)-6-[(4R,5S,6R)-2,2-ditert-butyl-6-ethyl-5-methyl-1,3,2-dioxasilinan-4-yl]-3-hydroxy-4-methyl-5-oxohexan-2-yl]-15-methoxy-3,5,7,9,11-pentamethyl-8-trimethylsilyloxy-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one (CID 10887312) is (3E,5E,7R,8S,9S,11E,13E,15S,16R)-16-[(2S,3R,4S)-6-[(4R,5S,6R)-2,2-ditert-butyl-6-ethyl-5-methyl-1,3,2-dioxasilinan-4-yl]-3-hydroxy-4-methyl-5-oxohexan-2-yl]-15-methoxy-3,5,7,9,11-pentamethyl-8-trimethylsilyloxy-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one.

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

The canonical SMILES for (3E,5E,7R,8S,9S,11E,13E,15S,16R)-16-[(2S,3R,4S)-6-[(4R,5S,6R)-2,2-ditert-butyl-6-ethyl-5-methyl-1,3,2-dioxasilinan-4-yl]-3-hydroxy-4-methyl-5-oxohexan-2-yl]-15-methoxy-3,5,7,9,11-pentamethyl-8-trimethylsilyloxy-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one is CC[C@H]1O[Si](C(C)(C)C)(C(C)(C)C)O[C@H](CC(=O)[C@@H](C)[C@H](O)[C@H](C)[C@H]2OC(=O)/C(C)=C/C(C)=C/[C@@H](C)[C@@H](O[Si](C)(C)C)[C@@H](C)C/C(C)=C/C=C/[C@@H]2OC)[C@H]1C.

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

The InChIKey is NLWCXSVJQOUGNC-YEHJAGPNSA-N. The full InChI is InChI=1S/C45H80O8Si2/c1-20-37-34(8)39(52-55(51-37,44(10,11)12)45(13,14)15)27-36(46)33(7)40(47)35(9)42-38(49-16)23-21-22-28(2)24-30(4)41(53-54(17,18)19)31(5)25-29(3)26-32(6)43(48)50-42/h21-23,25-26,30-31,33-35,37-42,47H,20,24,27H2,1-19H3/b23-21+,28-22+,29-25+,32-26+/t30-,31+,33+,34-,35-,37+,38-,39+,40-,41-,42+/m0/s1.

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

(3E,5E,7R,8S,9S,11E,13E,15S,16R)-16-[(2S,3R,4S)-6-[(4R,5S,6R)-2,2-ditert-butyl-6-ethyl-5-methyl-1,3,2-dioxasilinan-4-yl]-3-hydroxy-4-methyl-5-oxohexan-2-yl]-15-methoxy-3,5,7,9,11-pentamethyl-8-trimethylsilyloxy-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one has a molecular weight of 805.30 g/mol, XLogP of 10.67, 10 rotatable bonds, 1 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)-16-[(2S,3R,4S)-6-[(4R,5S,6R)-2,2-ditert-butyl-6-ethyl-5-methyl-1,3,2-dioxasilinan-4-yl]-3-hydroxy-4-methyl-5-oxohexan-2-yl]-15-methoxy-3,5,7,9,11-pentamethyl-8-trimethylsilyloxy-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one is sourced from PubChem (CID 10887312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).