(3R,4S,5S,7R,8R,9E,11S,15R,17R)-3-hydroxy-17-[(1S,2E,4S,5Z)-1-hydroxy-2,4-dimethylhepta-2,5-dienyl]-4-methoxy-5,7,9,11,15-pentamethyl-8-tri(propan-2-yl)silyloxy-1-oxacyclooctadec-9-ene-2,6,12,16-tetrone

C41H70O9Si — CID 11158447

IUPAC(3R,4S,5S,7R,8R,9E,11S,15R,17R)-3-hydroxy-17-[(1S,2E,4S,5Z)-1-hydroxy-2,4-dimethylhepta-2,5-dienyl]-4-methoxy-5,7,9,11,15-pentamethyl-8-tri(propan-2-yl)silyloxy-1-oxacyclooctadec-9-ene-2,6,12,16-tetrone
SMILESC/C=C\[C@H](C)/C=C(\C)[C@@H](O)[C@H]1COC(=O)[C@H](O)[C@@H](OC)[C@H](C)C(=O)[C@H](C)[C@@H](O[Si](C(C)C)(C(C)C)C(C)C)/C(C)=C/[C@H](C)C(=O)CC[C@@H](C)C1=O
InChIInChI=1S/C41H70O9Si/c1-16-17-26(8)20-29(11)36(44)33-22-49-41(47)38(46)40(48-15)32(14)37(45)31(13)39(50-51(23(2)3,24(4)5)25(6)7)30(12)21-28(10)34(42)19-18-27(9)35(33)43/h16-17,20-21,23-28,31-33,36,38-40,44,46H,18-19,22H2,1-15H3/b17-16-,29-20+,30-21+/t26-,27+,28-,31-,32+,33-,36+,38+,39-,40-/m0/s1
InChIKeyINKPIIVKCBTFIP-XJMAYUNPSA-N
MW735.09 g/mol
LogP7.59
Rot. Bonds10

About (3R,4S,5S,7R,8R,9E,11S,15R,17R)-3-hydroxy-17-[(1S,2E,4S,5Z)-1-hydroxy-2,4-dimethylhepta-2,5-dienyl]-4-methoxy-5,7,9,11,15-pentamethyl-8-tri(propan-2-yl)silyloxy-1-oxacyclooctadec-9-ene-2,6,12,16-tetrone

(3R,4S,5S,7R,8R,9E,11S,15R,17R)-3-hydroxy-17-[(1S,2E,4S,5Z)-1-hydroxy-2,4-dimethylhepta-2,5-dienyl]-4-methoxy-5,7,9,11,15-pentamethyl-8-tri(propan-2-yl)silyloxy-1-oxacyclooctadec-9-ene-2,6,12,16-tetrone (PubChem CID 11158447) has the molecular formula C41H70O9Si and a molecular weight of 735.09 g/mol. Its IUPAC name is (3R,4S,5S,7R,8R,9E,11S,15R,17R)-3-hydroxy-17-[(1S,2E,4S,5Z)-1-hydroxy-2,4-dimethylhepta-2,5-dienyl]-4-methoxy-5,7,9,11,15-pentamethyl-8-tri(propan-2-yl)silyloxy-1-oxacyclooctadec-9-ene-2,6,12,16-tetrone.

Molecular Properties

Compound Name(3R,4S,5S,7R,8R,9E,11S,15R,17R)-3-hydroxy-17-[(1S,2E,4S,5Z)-1-hydroxy-2,4-dimethylhepta-2,5-dienyl]-4-methoxy-5,7,9,11,15-pentamethyl-8-tri(propan-2-yl)silyloxy-1-oxacyclooctadec-9-ene-2,6,12,16-tetrone
PubChem CID11158447
Molecular FormulaC41H70O9Si
Molecular Weight735.09 g/mol
Exact Mass734.48
IUPAC Name(3R,4S,5S,7R,8R,9E,11S,15R,17R)-3-hydroxy-17-[(1S,2E,4S,5Z)-1-hydroxy-2,4-dimethylhepta-2,5-dienyl]-4-methoxy-5,7,9,11,15-pentamethyl-8-tri(propan-2-yl)silyloxy-1-oxacyclooctadec-9-ene-2,6,12,16-tetrone
SMILESC/C=C\[C@H](C)/C=C(\C)[C@@H](O)[C@H]1COC(=O)[C@H](O)[C@@H](OC)[C@H](C)C(=O)[C@H](C)[C@@H](O[Si](C(C)C)(C(C)C)C(C)C)/C(C)=C/[C@H](C)C(=O)CC[C@@H](C)C1=O
InChIInChI=1S/C41H70O9Si/c1-16-17-26(8)20-29(11)36(44)33-22-49-41(47)38(46)40(48-15)32(14)37(45)31(13)39(50-51(23(2)3,24(4)5)25(6)7)30(12)21-28(10)34(42)19-18-27(9)35(33)43/h16-17,20-21,23-28,31-33,36,38-40,44,46H,18-19,22H2,1-15H3/b17-16-,29-20+,30-21+/t26-,27+,28-,31-,32+,33-,36+,38+,39-,40-/m0/s1
InChIKeyINKPIIVKCBTFIP-XJMAYUNPSA-N
XLogP7.59
TPSA136.43 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500735.09
LogP ≤ 57.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (3R,4S,5S,7R,8R,9E,11S,15R,17R)-3-hydroxy-17-[(1S,2E,4S,5Z)-1-hydroxy-2,4-dimethylhepta-2,5-dienyl]-4-methoxy-5,7,9,11,15-pentamethyl-8-tri(propan-2-yl)silyloxy-1-oxacyclooctadec-9-ene-2,6,12,16-tetrone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,4S,5S,7R,8R,9E,11S,15R,17R)-3-hydroxy-17-[(1S,2E,4S,5Z)-1-hydroxy-2,4-dimethylhepta-2,5-dienyl]-4-methoxy-5,7,9,11,15-pentamethyl-8-tri(propan-2-yl)silyloxy-1-oxacyclooctadec-9-ene-2,6,12,16-tetrone?
The IUPAC name of (3R,4S,5S,7R,8R,9E,11S,15R,17R)-3-hydroxy-17-[(1S,2E,4S,5Z)-1-hydroxy-2,4-dimethylhepta-2,5-dienyl]-4-methoxy-5,7,9,11,15-pentamethyl-8-tri(propan-2-yl)silyloxy-1-oxacyclooctadec-9-ene-2,6,12,16-tetrone (CID 11158447) is (3R,4S,5S,7R,8R,9E,11S,15R,17R)-3-hydroxy-17-[(1S,2E,4S,5Z)-1-hydroxy-2,4-dimethylhepta-2,5-dienyl]-4-methoxy-5,7,9,11,15-pentamethyl-8-tri(propan-2-yl)silyloxy-1-oxacyclooctadec-9-ene-2,6,12,16-tetrone.
What is the SMILES notation for (3R,4S,5S,7R,8R,9E,11S,15R,17R)-3-hydroxy-17-[(1S,2E,4S,5Z)-1-hydroxy-2,4-dimethylhepta-2,5-dienyl]-4-methoxy-5,7,9,11,15-pentamethyl-8-tri(propan-2-yl)silyloxy-1-oxacyclooctadec-9-ene-2,6,12,16-tetrone?
The canonical SMILES for (3R,4S,5S,7R,8R,9E,11S,15R,17R)-3-hydroxy-17-[(1S,2E,4S,5Z)-1-hydroxy-2,4-dimethylhepta-2,5-dienyl]-4-methoxy-5,7,9,11,15-pentamethyl-8-tri(propan-2-yl)silyloxy-1-oxacyclooctadec-9-ene-2,6,12,16-tetrone is C/C=C\[C@H](C)/C=C(\C)[C@@H](O)[C@H]1COC(=O)[C@H](O)[C@@H](OC)[C@H](C)C(=O)[C@H](C)[C@@H](O[Si](C(C)C)(C(C)C)C(C)C)/C(C)=C/[C@H](C)C(=O)CC[C@@H](C)C1=O.
What is the InChIKey of (3R,4S,5S,7R,8R,9E,11S,15R,17R)-3-hydroxy-17-[(1S,2E,4S,5Z)-1-hydroxy-2,4-dimethylhepta-2,5-dienyl]-4-methoxy-5,7,9,11,15-pentamethyl-8-tri(propan-2-yl)silyloxy-1-oxacyclooctadec-9-ene-2,6,12,16-tetrone?
The InChIKey is INKPIIVKCBTFIP-XJMAYUNPSA-N. The full InChI is InChI=1S/C41H70O9Si/c1-16-17-26(8)20-29(11)36(44)33-22-49-41(47)38(46)40(48-15)32(14)37(45)31(13)39(50-51(23(2)3,24(4)5)25(6)7)30(12)21-28(10)34(42)19-18-27(9)35(33)43/h16-17,20-21,23-28,31-33,36,38-40,44,46H,18-19,22H2,1-15H3/b17-16-,29-20+,30-21+/t26-,27+,28-,31-,32+,33-,36+,38+,39-,40-/m0/s1.
What are the key properties of (3R,4S,5S,7R,8R,9E,11S,15R,17R)-3-hydroxy-17-[(1S,2E,4S,5Z)-1-hydroxy-2,4-dimethylhepta-2,5-dienyl]-4-methoxy-5,7,9,11,15-pentamethyl-8-tri(propan-2-yl)silyloxy-1-oxacyclooctadec-9-ene-2,6,12,16-tetrone?
(3R,4S,5S,7R,8R,9E,11S,15R,17R)-3-hydroxy-17-[(1S,2E,4S,5Z)-1-hydroxy-2,4-dimethylhepta-2,5-dienyl]-4-methoxy-5,7,9,11,15-pentamethyl-8-tri(propan-2-yl)silyloxy-1-oxacyclooctadec-9-ene-2,6,12,16-tetrone has a molecular weight of 735.09 g/mol, XLogP of 7.59, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,5S,7R,8R,9E,11S,15R,17R)-3-hydroxy-17-[(1S,2E,4S,5Z)-1-hydroxy-2,4-dimethylhepta-2,5-dienyl]-4-methoxy-5,7,9,11,15-pentamethyl-8-tri(propan-2-yl)silyloxy-1-oxacyclooctadec-9-ene-2,6,12,16-tetrone is sourced from PubChem (CID 11158447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).