(4R,5S)-3-[(Z,2R,3S,4S,10R,11R,14S)-3-hydroxy-2,4,10-trimethyl-11-phenylmethoxy-9-(phenylmethoxymethoxy)-14-[(4R)-2,2,4-trimethyl-1,3-dioxolan-4-yl]pentadec-7-enoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one

C49H67NO9 — CID 135045971

IUPAC(4R,5S)-3-[(Z,2R,3S,4S,10R,11R,14S)-3-hydroxy-2,4,10-trimethyl-11-phenylmethoxy-9-(phenylmethoxymethoxy)-14-[(4R)-2,2,4-trimethyl-1,3-dioxolan-4-yl]pentadec-7-enoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one
SMILESC[C@@H]1[C@H](c2ccccc2)OC(=O)N1C(=O)[C@H](C)[C@@H](O)[C@@H](C)CC/C=C\C(OCOCc1ccccc1)[C@H](C)[C@@H](CC[C@H](C)[C@]1(C)COC(C)(C)O1)OCc1ccccc1
InChIInChI=1S/C49H67NO9/c1-34(44(51)37(4)46(52)50-38(5)45(58-47(50)53)41-25-16-11-17-26-41)20-18-19-27-42(56-33-54-30-39-21-12-9-13-22-39)36(3)43(55-31-40-23-14-10-15-24-40)29-28-35(2)49(8)32-57-48(6,7)59-49/h9-17,19,21-27,34-38,42-45,51H,18,20,28-33H2,1-8H3/b27-19-/t34-,35-,36-,37+,38+,42?,43+,44-,45+,49-/m0/s1
InChIKeyQWPSDEXFDGCKHT-VYUYTGJZSA-N
MW814.07 g/mol
LogP9.80
Rot. Bonds22

About (4R,5S)-3-[(Z,2R,3S,4S,10R,11R,14S)-3-hydroxy-2,4,10-trimethyl-11-phenylmethoxy-9-(phenylmethoxymethoxy)-14-[(4R)-2,2,4-trimethyl-1,3-dioxolan-4-yl]pentadec-7-enoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one

(4R,5S)-3-[(Z,2R,3S,4S,10R,11R,14S)-3-hydroxy-2,4,10-trimethyl-11-phenylmethoxy-9-(phenylmethoxymethoxy)-14-[(4R)-2,2,4-trimethyl-1,3-dioxolan-4-yl]pentadec-7-enoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one (PubChem CID 135045971) has the molecular formula C49H67NO9 and a molecular weight of 814.07 g/mol. Its IUPAC name is (4R,5S)-3-[(Z,2R,3S,4S,10R,11R,14S)-3-hydroxy-2,4,10-trimethyl-11-phenylmethoxy-9-(phenylmethoxymethoxy)-14-[(4R)-2,2,4-trimethyl-1,3-dioxolan-4-yl]pentadec-7-enoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4R,5S)-3-[(Z,2R,3S,4S,10R,11R,14S)-3-hydroxy-2,4,10-trimethyl-11-phenylmethoxy-9-(phenylmethoxymethoxy)-14-[(4R)-2,2,4-trimethyl-1,3-dioxolan-4-yl]pentadec-7-enoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one
PubChem CID135045971
Molecular FormulaC49H67NO9
Molecular Weight814.07 g/mol
Exact Mass813.48
IUPAC Name(4R,5S)-3-[(Z,2R,3S,4S,10R,11R,14S)-3-hydroxy-2,4,10-trimethyl-11-phenylmethoxy-9-(phenylmethoxymethoxy)-14-[(4R)-2,2,4-trimethyl-1,3-dioxolan-4-yl]pentadec-7-enoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one
SMILESC[C@@H]1[C@H](c2ccccc2)OC(=O)N1C(=O)[C@H](C)[C@@H](O)[C@@H](C)CC/C=C\C(OCOCc1ccccc1)[C@H](C)[C@@H](CC[C@H](C)[C@]1(C)COC(C)(C)O1)OCc1ccccc1
InChIInChI=1S/C49H67NO9/c1-34(44(51)37(4)46(52)50-38(5)45(58-47(50)53)41-25-16-11-17-26-41)20-18-19-27-42(56-33-54-30-39-21-12-9-13-22-39)36(3)43(55-31-40-23-14-10-15-24-40)29-28-35(2)49(8)32-57-48(6,7)59-49/h9-17,19,21-27,34-38,42-45,51H,18,20,28-33H2,1-8H3/b27-19-/t34-,35-,36-,37+,38+,42?,43+,44-,45+,49-/m0/s1
InChIKeyQWPSDEXFDGCKHT-VYUYTGJZSA-N
XLogP9.80
TPSA112.99 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds22
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500814.07
LogP ≤ 59.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (4R,5S)-3-[(Z,2R,3S,4S,10R,11R,14S)-3-hydroxy-2,4,10-trimethyl-11-phenylmethoxy-9-(phenylmethoxymethoxy)-14-[(4R)-2,2,4-trimethyl-1,3-dioxolan-4-yl]pentadec-7-enoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one with MolForge

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Launch Full Analysis

Related Compounds

(4S)-4-benzyl-3-[(2S)-2-[(1R)-1-hydroxy-3-phenylmethoxypropyl]decanoyl]-1,3-oxazolidin-2-one
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CID 10700226
(4r,5s)-3-[(2r)-2-{(2s,2'r,4s,5s,5'r)-2,5'-Diethyl-5'-[(1s)-1-Hydroxyethyl]-4-Methyloctahydro-2,2'-Bifuran-5-Yl}butanoyl]-4-Methyl-5-Phenyl-1,3-Oxazolidin-2-One
CID 56684134
(4R,5S)-3-{(2R,3S,4S)-2-ethyl-5-[(2R,3R)-2-ethyl-3-{2-[(2R,3R)-2-ethyl-3-methyloxiran-2-yl]ethyl}oxiran-2-yl]-3-hydroxy-4-methylpentanoyl}-4-methyl-5-phenyl-1,3-oxazolidin-2-one (non-preferred name)
CID 176541129
(S)-3-((2R,3R)-3-((R)-2,2-Dimethyl-1,3-dioxolan-4-yl)-2-fluoro-3-hydroxy-2-methylpropanoyl)-4-isopropyl-5,5-diphenyloxazolidin-2-one
CID 90281150
3-[(2R,3R)-3-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-fluoro-3-hydroxy-2-methylpropanoyl]-5,5-diphenyl-4-propan-2-yl-1,3-oxazolidin-2-one
CID 90281151
(4S)-4-benzyl-3-[(2S)-2-[(4S,5S,6R)-6-[[(2R,4R,6S)-4-methoxy-6-methyloxan-2-yl]methyl]-5-methyl-2-phenyl-1,3-dioxan-4-yl]propanoyl]-1,3-oxazolidin-2-one
CID 10626519
tert-butyl (2S,3R,4S)-2-benzyl-5-oxo-3,4-bis(phenylmethoxy)pyrrolidine-1-carboxylate
CID 11081442
(4S)-4-benzyl-3-[(2S,3S,4S,5S,6R,7S,8S)-3-hydroxy-4-methoxy-2,6,8-trimethyl-5,7,9-tris(phenylmethoxy)nonanoyl]-1,3-oxazolidin-2-one
CID 11556719
chloro-[(1S,2S,3R,4R,7S)-3-methyl-1-[(2R,5S,6S)-5-methyl-6-[(2R)-1-[(4R,5S)-4-methyl-2-oxo-5-phenyl-1,3-oxazolidin-3-yl]-1-oxopropan-2-yl]oxan-2-yl]-4-phenylmethoxy-2-(phenylmethoxymethoxy)-7-[(4R)-2,2,4-trimethyl-1,3-dioxolan-4-yl]octyl]mercury
CID 14038727
(4R,5S)-4-methyl-3-[(2R)-2-[(2S,3S,6R)-3-methyl-6-[(2R,3R,4R,7S)-3-methyl-4-phenylmethoxy-2-(phenylmethoxymethoxy)-7-[(4R)-2,2,4-trimethyl-1,3-dioxolan-4-yl]octyl]oxan-2-yl]propanoyl]-5-phenyl-1,3-oxazolidin-2-one
CID 14038729
(4S)-3-[(2S)-2-[(2R,5S)-5-[(1R)-1-hydroxyethyl]-5-methyloxolan-2-yl]-5-phenylmethoxypentanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one
CID 14704818

Frequently Asked Questions

What is the IUPAC name of (4R,5S)-3-[(Z,2R,3S,4S,10R,11R,14S)-3-hydroxy-2,4,10-trimethyl-11-phenylmethoxy-9-(phenylmethoxymethoxy)-14-[(4R)-2,2,4-trimethyl-1,3-dioxolan-4-yl]pentadec-7-enoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one?
The IUPAC name of (4R,5S)-3-[(Z,2R,3S,4S,10R,11R,14S)-3-hydroxy-2,4,10-trimethyl-11-phenylmethoxy-9-(phenylmethoxymethoxy)-14-[(4R)-2,2,4-trimethyl-1,3-dioxolan-4-yl]pentadec-7-enoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one (CID 135045971) is (4R,5S)-3-[(Z,2R,3S,4S,10R,11R,14S)-3-hydroxy-2,4,10-trimethyl-11-phenylmethoxy-9-(phenylmethoxymethoxy)-14-[(4R)-2,2,4-trimethyl-1,3-dioxolan-4-yl]pentadec-7-enoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one.
What is the SMILES notation for (4R,5S)-3-[(Z,2R,3S,4S,10R,11R,14S)-3-hydroxy-2,4,10-trimethyl-11-phenylmethoxy-9-(phenylmethoxymethoxy)-14-[(4R)-2,2,4-trimethyl-1,3-dioxolan-4-yl]pentadec-7-enoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one?
The canonical SMILES for (4R,5S)-3-[(Z,2R,3S,4S,10R,11R,14S)-3-hydroxy-2,4,10-trimethyl-11-phenylmethoxy-9-(phenylmethoxymethoxy)-14-[(4R)-2,2,4-trimethyl-1,3-dioxolan-4-yl]pentadec-7-enoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one is C[C@@H]1[C@H](c2ccccc2)OC(=O)N1C(=O)[C@H](C)[C@@H](O)[C@@H](C)CC/C=C\C(OCOCc1ccccc1)[C@H](C)[C@@H](CC[C@H](C)[C@]1(C)COC(C)(C)O1)OCc1ccccc1.
What is the InChIKey of (4R,5S)-3-[(Z,2R,3S,4S,10R,11R,14S)-3-hydroxy-2,4,10-trimethyl-11-phenylmethoxy-9-(phenylmethoxymethoxy)-14-[(4R)-2,2,4-trimethyl-1,3-dioxolan-4-yl]pentadec-7-enoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one?
The InChIKey is QWPSDEXFDGCKHT-VYUYTGJZSA-N. The full InChI is InChI=1S/C49H67NO9/c1-34(44(51)37(4)46(52)50-38(5)45(58-47(50)53)41-25-16-11-17-26-41)20-18-19-27-42(56-33-54-30-39-21-12-9-13-22-39)36(3)43(55-31-40-23-14-10-15-24-40)29-28-35(2)49(8)32-57-48(6,7)59-49/h9-17,19,21-27,34-38,42-45,51H,18,20,28-33H2,1-8H3/b27-19-/t34-,35-,36-,37+,38+,42?,43+,44-,45+,49-/m0/s1.
What are the key properties of (4R,5S)-3-[(Z,2R,3S,4S,10R,11R,14S)-3-hydroxy-2,4,10-trimethyl-11-phenylmethoxy-9-(phenylmethoxymethoxy)-14-[(4R)-2,2,4-trimethyl-1,3-dioxolan-4-yl]pentadec-7-enoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one?
(4R,5S)-3-[(Z,2R,3S,4S,10R,11R,14S)-3-hydroxy-2,4,10-trimethyl-11-phenylmethoxy-9-(phenylmethoxymethoxy)-14-[(4R)-2,2,4-trimethyl-1,3-dioxolan-4-yl]pentadec-7-enoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one has a molecular weight of 814.07 g/mol, XLogP of 9.80, 22 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S)-3-[(Z,2R,3S,4S,10R,11R,14S)-3-hydroxy-2,4,10-trimethyl-11-phenylmethoxy-9-(phenylmethoxymethoxy)-14-[(4R)-2,2,4-trimethyl-1,3-dioxolan-4-yl]pentadec-7-enoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one is sourced from PubChem (CID 135045971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).