(3S,4R,5S,7R,8E,10E,13R,14Z,16E)-15-ethyl-3,5,7,9,13-pentamethyl-17-[(2R,6R)-6-propan-2-yloxy-3,6-dihydro-2H-pyran-2-yl]-4-tri(propan-2-yl)silyloxyheptadeca-8,10,14,16-tetraen-6-one

C41H72O4Si — CID 11365813

IUPAC(3S,4R,5S,7R,8E,10E,13R,14Z,16E)-15-ethyl-3,5,7,9,13-pentamethyl-17-[(2R,6R)-6-propan-2-yloxy-3,6-dihydro-2H-pyran-2-yl]-4-tri(propan-2-yl)silyloxyheptadeca-8,10,14,16-tetraen-6-one
SMILESCCC(=C/[C@H](C)C/C=C/C(C)=C/[C@@H](C)C(=O)[C@@H](C)[C@H](O[Si](C(C)C)(C(C)C)C(C)C)[C@@H](C)CC)/C=C/[C@H]1CC=C[C@H](OC(C)C)O1
InChIInChI=1S/C41H72O4Si/c1-16-34(13)41(45-46(29(5)6,30(7)8)31(9)10)36(15)40(42)35(14)26-32(11)20-18-21-33(12)27-37(17-2)24-25-38-22-19-23-39(44-38)43-28(3)4/h18-20,23-31,33-36,38-39,41H,16-17,21-22H2,1-15H3/b20-18+,25-24+,32-26+,37-27-/t33-,34+,35-,36-,38-,39-,41-/m1/s1
InChIKeyYPFVDFLCEBGXSM-JRQUKVNNSA-N
MW657.11 g/mol
LogP11.95
Rot. Bonds20

About (3S,4R,5S,7R,8E,10E,13R,14Z,16E)-15-ethyl-3,5,7,9,13-pentamethyl-17-[(2R,6R)-6-propan-2-yloxy-3,6-dihydro-2H-pyran-2-yl]-4-tri(propan-2-yl)silyloxyheptadeca-8,10,14,16-tetraen-6-one

(3S,4R,5S,7R,8E,10E,13R,14Z,16E)-15-ethyl-3,5,7,9,13-pentamethyl-17-[(2R,6R)-6-propan-2-yloxy-3,6-dihydro-2H-pyran-2-yl]-4-tri(propan-2-yl)silyloxyheptadeca-8,10,14,16-tetraen-6-one (PubChem CID 11365813) has the molecular formula C41H72O4Si and a molecular weight of 657.11 g/mol. Its IUPAC name is (3S,4R,5S,7R,8E,10E,13R,14Z,16E)-15-ethyl-3,5,7,9,13-pentamethyl-17-[(2R,6R)-6-propan-2-yloxy-3,6-dihydro-2H-pyran-2-yl]-4-tri(propan-2-yl)silyloxyheptadeca-8,10,14,16-tetraen-6-one.

Molecular Properties

Compound Name(3S,4R,5S,7R,8E,10E,13R,14Z,16E)-15-ethyl-3,5,7,9,13-pentamethyl-17-[(2R,6R)-6-propan-2-yloxy-3,6-dihydro-2H-pyran-2-yl]-4-tri(propan-2-yl)silyloxyheptadeca-8,10,14,16-tetraen-6-one
PubChem CID11365813
Molecular FormulaC41H72O4Si
Molecular Weight657.11 g/mol
Exact Mass656.52
IUPAC Name(3S,4R,5S,7R,8E,10E,13R,14Z,16E)-15-ethyl-3,5,7,9,13-pentamethyl-17-[(2R,6R)-6-propan-2-yloxy-3,6-dihydro-2H-pyran-2-yl]-4-tri(propan-2-yl)silyloxyheptadeca-8,10,14,16-tetraen-6-one
SMILESCCC(=C/[C@H](C)C/C=C/C(C)=C/[C@@H](C)C(=O)[C@@H](C)[C@H](O[Si](C(C)C)(C(C)C)C(C)C)[C@@H](C)CC)/C=C/[C@H]1CC=C[C@H](OC(C)C)O1
InChIInChI=1S/C41H72O4Si/c1-16-34(13)41(45-46(29(5)6,30(7)8)31(9)10)36(15)40(42)35(14)26-32(11)20-18-21-33(12)27-37(17-2)24-25-38-22-19-23-39(44-38)43-28(3)4/h18-20,23-31,33-36,38-39,41H,16-17,21-22H2,1-15H3/b20-18+,25-24+,32-26+,37-27-/t33-,34+,35-,36-,38-,39-,41-/m1/s1
InChIKeyYPFVDFLCEBGXSM-JRQUKVNNSA-N
XLogP11.95
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500657.11
LogP ≤ 511.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3S,4R,5S,7R,8E,10E,13R,14Z,16E)-15-ethyl-3,5,7,9,13-pentamethyl-17-[(2R,6R)-6-propan-2-yloxy-3,6-dihydro-2H-pyran-2-yl]-4-tri(propan-2-yl)silyloxyheptadeca-8,10,14,16-tetraen-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,4R,5S,7R,8E,10E,13R,14Z,16E)-15-ethyl-3,5,7,9,13-pentamethyl-17-[(2R,6R)-6-propan-2-yloxy-3,6-dihydro-2H-pyran-2-yl]-4-tri(propan-2-yl)silyloxyheptadeca-8,10,14,16-tetraen-6-one?
The IUPAC name of (3S,4R,5S,7R,8E,10E,13R,14Z,16E)-15-ethyl-3,5,7,9,13-pentamethyl-17-[(2R,6R)-6-propan-2-yloxy-3,6-dihydro-2H-pyran-2-yl]-4-tri(propan-2-yl)silyloxyheptadeca-8,10,14,16-tetraen-6-one (CID 11365813) is (3S,4R,5S,7R,8E,10E,13R,14Z,16E)-15-ethyl-3,5,7,9,13-pentamethyl-17-[(2R,6R)-6-propan-2-yloxy-3,6-dihydro-2H-pyran-2-yl]-4-tri(propan-2-yl)silyloxyheptadeca-8,10,14,16-tetraen-6-one.
What is the SMILES notation for (3S,4R,5S,7R,8E,10E,13R,14Z,16E)-15-ethyl-3,5,7,9,13-pentamethyl-17-[(2R,6R)-6-propan-2-yloxy-3,6-dihydro-2H-pyran-2-yl]-4-tri(propan-2-yl)silyloxyheptadeca-8,10,14,16-tetraen-6-one?
The canonical SMILES for (3S,4R,5S,7R,8E,10E,13R,14Z,16E)-15-ethyl-3,5,7,9,13-pentamethyl-17-[(2R,6R)-6-propan-2-yloxy-3,6-dihydro-2H-pyran-2-yl]-4-tri(propan-2-yl)silyloxyheptadeca-8,10,14,16-tetraen-6-one is CCC(=C/[C@H](C)C/C=C/C(C)=C/[C@@H](C)C(=O)[C@@H](C)[C@H](O[Si](C(C)C)(C(C)C)C(C)C)[C@@H](C)CC)/C=C/[C@H]1CC=C[C@H](OC(C)C)O1.
What is the InChIKey of (3S,4R,5S,7R,8E,10E,13R,14Z,16E)-15-ethyl-3,5,7,9,13-pentamethyl-17-[(2R,6R)-6-propan-2-yloxy-3,6-dihydro-2H-pyran-2-yl]-4-tri(propan-2-yl)silyloxyheptadeca-8,10,14,16-tetraen-6-one?
The InChIKey is YPFVDFLCEBGXSM-JRQUKVNNSA-N. The full InChI is InChI=1S/C41H72O4Si/c1-16-34(13)41(45-46(29(5)6,30(7)8)31(9)10)36(15)40(42)35(14)26-32(11)20-18-21-33(12)27-37(17-2)24-25-38-22-19-23-39(44-38)43-28(3)4/h18-20,23-31,33-36,38-39,41H,16-17,21-22H2,1-15H3/b20-18+,25-24+,32-26+,37-27-/t33-,34+,35-,36-,38-,39-,41-/m1/s1.
What are the key properties of (3S,4R,5S,7R,8E,10E,13R,14Z,16E)-15-ethyl-3,5,7,9,13-pentamethyl-17-[(2R,6R)-6-propan-2-yloxy-3,6-dihydro-2H-pyran-2-yl]-4-tri(propan-2-yl)silyloxyheptadeca-8,10,14,16-tetraen-6-one?
(3S,4R,5S,7R,8E,10E,13R,14Z,16E)-15-ethyl-3,5,7,9,13-pentamethyl-17-[(2R,6R)-6-propan-2-yloxy-3,6-dihydro-2H-pyran-2-yl]-4-tri(propan-2-yl)silyloxyheptadeca-8,10,14,16-tetraen-6-one has a molecular weight of 657.11 g/mol, XLogP of 11.95, 20 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R,5S,7R,8E,10E,13R,14Z,16E)-15-ethyl-3,5,7,9,13-pentamethyl-17-[(2R,6R)-6-propan-2-yloxy-3,6-dihydro-2H-pyran-2-yl]-4-tri(propan-2-yl)silyloxyheptadeca-8,10,14,16-tetraen-6-one is sourced from PubChem (CID 11365813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).