(3Z,5S,6S,7R,8R,9S,11Z,13S,14R,15S,16Z)-17-iodo-5,7,9,11,13,15-hexamethyl-8,14-bis[tri(propan-2-yl)silyloxy]heptadeca-1,3,11,16-tetraen-6-ol

C41H79IO3Si2 — CID 10996407

About (3Z,5S,6S,7R,8R,9S,11Z,13S,14R,15S,16Z)-17-iodo-5,7,9,11,13,15-hexamethyl-8,14-bis[tri(propan-2-yl)silyloxy]heptadeca-1,3,11,16-tetraen-6-ol

(3Z,5S,6S,7R,8R,9S,11Z,13S,14R,15S,16Z)-17-iodo-5,7,9,11,13,15-hexamethyl-8,14-bis[tri(propan-2-yl)silyloxy]heptadeca-1,3,11,16-tetraen-6-ol (PubChem CID 10996407) has the molecular formula C41H79IO3Si2 and a molecular weight of 803.16 g/mol. Its IUPAC name is (3Z,5S,6S,7R,8R,9S,11Z,13S,14R,15S,16Z)-17-iodo-5,7,9,11,13,15-hexamethyl-8,14-bis[tri(propan-2-yl)silyloxy]heptadeca-1,3,11,16-tetraen-6-ol.

Molecular Properties

• Compound Name: (3Z,5S,6S,7R,8R,9S,11Z,13S,14R,15S,16Z)-17-iodo-5,7,9,11,13,15-hexamethyl-8,14-bis[tri(propan-2-yl)silyloxy]heptadeca-1,3,11,16-tetraen-6-ol
• PubChem CID: 10996407
• Molecular Formula: C41H79IO3Si2
• Molecular Weight: 803.16 g/mol
• Exact Mass: 802.46
• IUPAC Name: (3Z,5S,6S,7R,8R,9S,11Z,13S,14R,15S,16Z)-17-iodo-5,7,9,11,13,15-hexamethyl-8,14-bis[tri(propan-2-yl)silyloxy]heptadeca-1,3,11,16-tetraen-6-ol
• SMILES: C=C/C=C\[C@H](C)[C@H](O)[C@@H](C)[C@H](O[Si](C(C)C)(C(C)C)C(C)C)[C@@H](C)C/C(C)=C\[C@H](C)[C@@H](O[Si](C(C)C)(C(C)C)C(C)C)[C@@H](C)/C=C\I
• InChI: InChI=1S/C41H79IO3Si2/c1-20-21-22-34(15)39(43)38(19)41(45-47(30(8)9,31(10)11)32(12)13)37(18)26-33(14)25-36(17)40(35(16)23-24-42)44-46(27(2)3,28(4)5)29(6)7/h20-25,27-32,34-41,43H,1,26H2,2-19H3/b22-21-,24-23-,33-25-/t34-,35-,36-,37-,38+,39-,40-,41+/m0/s1
• InChIKey: FVPZSIXLPHZWAE-GMWOWLPTSA-N
• XLogP: 13.68
• TPSA: 38.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 22
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	803.16
LogP ≤ 5	13.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3Z,5S,6S,7R,8R,9S,11Z,13S,14R,15S,16Z)-17-iodo-5,7,9,11,13,15-hexamethyl-8,14-bis[tri(propan-2-yl)silyloxy]heptadeca-1,3,11,16-tetraen-6-ol?

The IUPAC name of (3Z,5S,6S,7R,8R,9S,11Z,13S,14R,15S,16Z)-17-iodo-5,7,9,11,13,15-hexamethyl-8,14-bis[tri(propan-2-yl)silyloxy]heptadeca-1,3,11,16-tetraen-6-ol (CID 10996407) is (3Z,5S,6S,7R,8R,9S,11Z,13S,14R,15S,16Z)-17-iodo-5,7,9,11,13,15-hexamethyl-8,14-bis[tri(propan-2-yl)silyloxy]heptadeca-1,3,11,16-tetraen-6-ol.

What is the SMILES notation for (3Z,5S,6S,7R,8R,9S,11Z,13S,14R,15S,16Z)-17-iodo-5,7,9,11,13,15-hexamethyl-8,14-bis[tri(propan-2-yl)silyloxy]heptadeca-1,3,11,16-tetraen-6-ol?

The canonical SMILES for (3Z,5S,6S,7R,8R,9S,11Z,13S,14R,15S,16Z)-17-iodo-5,7,9,11,13,15-hexamethyl-8,14-bis[tri(propan-2-yl)silyloxy]heptadeca-1,3,11,16-tetraen-6-ol is C=C/C=C\[C@H](C)[C@H](O)[C@@H](C)[C@H](O[Si](C(C)C)(C(C)C)C(C)C)[C@@H](C)C/C(C)=C\[C@H](C)[C@@H](O[Si](C(C)C)(C(C)C)C(C)C)[C@@H](C)/C=C\I.

What is the InChIKey of (3Z,5S,6S,7R,8R,9S,11Z,13S,14R,15S,16Z)-17-iodo-5,7,9,11,13,15-hexamethyl-8,14-bis[tri(propan-2-yl)silyloxy]heptadeca-1,3,11,16-tetraen-6-ol?

The InChIKey is FVPZSIXLPHZWAE-GMWOWLPTSA-N. The full InChI is InChI=1S/C41H79IO3Si2/c1-20-21-22-34(15)39(43)38(19)41(45-47(30(8)9,31(10)11)32(12)13)37(18)26-33(14)25-36(17)40(35(16)23-24-42)44-46(27(2)3,28(4)5)29(6)7/h20-25,27-32,34-41,43H,1,26H2,2-19H3/b22-21-,24-23-,33-25-/t34-,35-,36-,37-,38+,39-,40-,41+/m0/s1.

What are the key properties of (3Z,5S,6S,7R,8R,9S,11Z,13S,14R,15S,16Z)-17-iodo-5,7,9,11,13,15-hexamethyl-8,14-bis[tri(propan-2-yl)silyloxy]heptadeca-1,3,11,16-tetraen-6-ol?

(3Z,5S,6S,7R,8R,9S,11Z,13S,14R,15S,16Z)-17-iodo-5,7,9,11,13,15-hexamethyl-8,14-bis[tri(propan-2-yl)silyloxy]heptadeca-1,3,11,16-tetraen-6-ol has a molecular weight of 803.16 g/mol, XLogP of 13.68, 22 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (3Z,5S,6S,7R,8R,9S,11Z,13S,14R,15S,16Z)-17-iodo-5,7,9,11,13,15-hexamethyl-8,14-bis[tri(propan-2-yl)silyloxy]heptadeca-1,3,11,16-tetraen-6-ol is sourced from PubChem (CID 10996407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).