(1R,2S,4S,5R,7R,10R,11S)-16-[(3R,5Z)-7-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-5,6-dimethylhepta-1,5-dien-2-yl]-7-[dimethyl(phenyl)silyl]-5-hydroxy-10-methyl-3-oxapentacyclo[9.8.0.02,4.05,10.014,19]nonadeca-14(19),15,17-trien-9-one

C42H60O5Si2 — CID 11227818

IUPAC(1R,2S,4S,5R,7R,10R,11S)-16-[(3R,5Z)-7-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-5,6-dimethylhepta-1,5-dien-2-yl]-7-[dimethyl(phenyl)silyl]-5-hydroxy-10-methyl-3-oxapentacyclo[9.8.0.02,4.05,10.014,19]nonadeca-14(19),15,17-trien-9-one
SMILESC=C(c1ccc2c(c1)CC[C@H]1[C@H]2[C@@H]2O[C@@H]2[C@@]2(O)C[C@@H]([Si](C)(C)c3ccccc3)CC(=O)[C@]12C)[C@H](O)C/C(C)=C(/C)CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C42H60O5Si2/c1-26(27(2)25-46-49(10,11)40(4,5)6)21-35(43)28(3)29-17-19-33-30(22-29)18-20-34-37(33)38-39(47-38)42(45)24-32(23-36(44)41(34,42)7)48(8,9)31-15-13-12-14-16-31/h12-17,19,22,32,34-35,37-39,43,45H,3,18,20-21,23-25H2,1-2,4-11H3/b27-26-/t32-,34-,35+,37-,38-,39-,41-,42-/m0/s1
InChIKeyBYPADVPHAJPPEA-RFPSKPHUSA-N
MW701.11 g/mol
LogP8.32
Rot. Bonds9

About (1R,2S,4S,5R,7R,10R,11S)-16-[(3R,5Z)-7-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-5,6-dimethylhepta-1,5-dien-2-yl]-7-[dimethyl(phenyl)silyl]-5-hydroxy-10-methyl-3-oxapentacyclo[9.8.0.02,4.05,10.014,19]nonadeca-14(19),15,17-trien-9-one

(1R,2S,4S,5R,7R,10R,11S)-16-[(3R,5Z)-7-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-5,6-dimethylhepta-1,5-dien-2-yl]-7-[dimethyl(phenyl)silyl]-5-hydroxy-10-methyl-3-oxapentacyclo[9.8.0.02,4.05,10.014,19]nonadeca-14(19),15,17-trien-9-one (PubChem CID 11227818) has the molecular formula C42H60O5Si2 and a molecular weight of 701.11 g/mol. Its IUPAC name is (1R,2S,4S,5R,7R,10R,11S)-16-[(3R,5Z)-7-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-5,6-dimethylhepta-1,5-dien-2-yl]-7-[dimethyl(phenyl)silyl]-5-hydroxy-10-methyl-3-oxapentacyclo[9.8.0.02,4.05,10.014,19]nonadeca-14(19),15,17-trien-9-one.

Molecular Properties

Compound Name(1R,2S,4S,5R,7R,10R,11S)-16-[(3R,5Z)-7-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-5,6-dimethylhepta-1,5-dien-2-yl]-7-[dimethyl(phenyl)silyl]-5-hydroxy-10-methyl-3-oxapentacyclo[9.8.0.02,4.05,10.014,19]nonadeca-14(19),15,17-trien-9-one
PubChem CID11227818
Molecular FormulaC42H60O5Si2
Molecular Weight701.11 g/mol
Exact Mass700.40
IUPAC Name(1R,2S,4S,5R,7R,10R,11S)-16-[(3R,5Z)-7-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-5,6-dimethylhepta-1,5-dien-2-yl]-7-[dimethyl(phenyl)silyl]-5-hydroxy-10-methyl-3-oxapentacyclo[9.8.0.02,4.05,10.014,19]nonadeca-14(19),15,17-trien-9-one
SMILESC=C(c1ccc2c(c1)CC[C@H]1[C@H]2[C@@H]2O[C@@H]2[C@@]2(O)C[C@@H]([Si](C)(C)c3ccccc3)CC(=O)[C@]12C)[C@H](O)C/C(C)=C(/C)CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C42H60O5Si2/c1-26(27(2)25-46-49(10,11)40(4,5)6)21-35(43)28(3)29-17-19-33-30(22-29)18-20-34-37(33)38-39(47-38)42(45)24-32(23-36(44)41(34,42)7)48(8,9)31-15-13-12-14-16-31/h12-17,19,22,32,34-35,37-39,43,45H,3,18,20-21,23-25H2,1-2,4-11H3/b27-26-/t32-,34-,35+,37-,38-,39-,41-,42-/m0/s1
InChIKeyBYPADVPHAJPPEA-RFPSKPHUSA-N
XLogP8.32
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500701.11
LogP ≤ 58.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1R,2S,4S,5R,7R,10R,11S)-16-[(3R,5Z)-7-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-5,6-dimethylhepta-1,5-dien-2-yl]-7-[dimethyl(phenyl)silyl]-5-hydroxy-10-methyl-3-oxapentacyclo[9.8.0.02,4.05,10.014,19]nonadeca-14(19),15,17-trien-9-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,4S,5R,7R,10R,11S)-16-[(3R,5Z)-7-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-5,6-dimethylhepta-1,5-dien-2-yl]-7-[dimethyl(phenyl)silyl]-5-hydroxy-10-methyl-3-oxapentacyclo[9.8.0.02,4.05,10.014,19]nonadeca-14(19),15,17-trien-9-one?
The IUPAC name of (1R,2S,4S,5R,7R,10R,11S)-16-[(3R,5Z)-7-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-5,6-dimethylhepta-1,5-dien-2-yl]-7-[dimethyl(phenyl)silyl]-5-hydroxy-10-methyl-3-oxapentacyclo[9.8.0.02,4.05,10.014,19]nonadeca-14(19),15,17-trien-9-one (CID 11227818) is (1R,2S,4S,5R,7R,10R,11S)-16-[(3R,5Z)-7-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-5,6-dimethylhepta-1,5-dien-2-yl]-7-[dimethyl(phenyl)silyl]-5-hydroxy-10-methyl-3-oxapentacyclo[9.8.0.02,4.05,10.014,19]nonadeca-14(19),15,17-trien-9-one.
What is the SMILES notation for (1R,2S,4S,5R,7R,10R,11S)-16-[(3R,5Z)-7-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-5,6-dimethylhepta-1,5-dien-2-yl]-7-[dimethyl(phenyl)silyl]-5-hydroxy-10-methyl-3-oxapentacyclo[9.8.0.02,4.05,10.014,19]nonadeca-14(19),15,17-trien-9-one?
The canonical SMILES for (1R,2S,4S,5R,7R,10R,11S)-16-[(3R,5Z)-7-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-5,6-dimethylhepta-1,5-dien-2-yl]-7-[dimethyl(phenyl)silyl]-5-hydroxy-10-methyl-3-oxapentacyclo[9.8.0.02,4.05,10.014,19]nonadeca-14(19),15,17-trien-9-one is C=C(c1ccc2c(c1)CC[C@H]1[C@H]2[C@@H]2O[C@@H]2[C@@]2(O)C[C@@H]([Si](C)(C)c3ccccc3)CC(=O)[C@]12C)[C@H](O)C/C(C)=C(/C)CO[Si](C)(C)C(C)(C)C.
What is the InChIKey of (1R,2S,4S,5R,7R,10R,11S)-16-[(3R,5Z)-7-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-5,6-dimethylhepta-1,5-dien-2-yl]-7-[dimethyl(phenyl)silyl]-5-hydroxy-10-methyl-3-oxapentacyclo[9.8.0.02,4.05,10.014,19]nonadeca-14(19),15,17-trien-9-one?
The InChIKey is BYPADVPHAJPPEA-RFPSKPHUSA-N. The full InChI is InChI=1S/C42H60O5Si2/c1-26(27(2)25-46-49(10,11)40(4,5)6)21-35(43)28(3)29-17-19-33-30(22-29)18-20-34-37(33)38-39(47-38)42(45)24-32(23-36(44)41(34,42)7)48(8,9)31-15-13-12-14-16-31/h12-17,19,22,32,34-35,37-39,43,45H,3,18,20-21,23-25H2,1-2,4-11H3/b27-26-/t32-,34-,35+,37-,38-,39-,41-,42-/m0/s1.
What are the key properties of (1R,2S,4S,5R,7R,10R,11S)-16-[(3R,5Z)-7-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-5,6-dimethylhepta-1,5-dien-2-yl]-7-[dimethyl(phenyl)silyl]-5-hydroxy-10-methyl-3-oxapentacyclo[9.8.0.02,4.05,10.014,19]nonadeca-14(19),15,17-trien-9-one?
(1R,2S,4S,5R,7R,10R,11S)-16-[(3R,5Z)-7-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-5,6-dimethylhepta-1,5-dien-2-yl]-7-[dimethyl(phenyl)silyl]-5-hydroxy-10-methyl-3-oxapentacyclo[9.8.0.02,4.05,10.014,19]nonadeca-14(19),15,17-trien-9-one has a molecular weight of 701.11 g/mol, XLogP of 8.32, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,4S,5R,7R,10R,11S)-16-[(3R,5Z)-7-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-5,6-dimethylhepta-1,5-dien-2-yl]-7-[dimethyl(phenyl)silyl]-5-hydroxy-10-methyl-3-oxapentacyclo[9.8.0.02,4.05,10.014,19]nonadeca-14(19),15,17-trien-9-one is sourced from PubChem (CID 11227818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).