[(2R,3S)-1-[(2S,4E,5S,6S)-5-acetyloxy-6-hydroxy-4-(2-methoxy-2-oxoethylidene)-6-[(E)-2-methyl-5-oxopent-3-en-2-yl]oxan-2-yl]-3-phenylmethoxybutan-2-yl] (3R)-3-hydroxy-4-[(2S,6R)-6-[[(4S,6S,8R,11S)-8-methyl-11-propan-2-yl-1,5-dioxaspiro[5.5]undecan-4-yl]methyl]oxan-2-yl]butanoate

C50H74O14 — CID 59094728

IUPAC[(2R,3S)-1-[(2S,4E,5S,6S)-5-acetyloxy-6-hydroxy-4-(2-methoxy-2-oxoethylidene)-6-[(E)-2-methyl-5-oxopent-3-en-2-yl]oxan-2-yl]-3-phenylmethoxybutan-2-yl] (3R)-3-hydroxy-4-[(2S,6R)-6-[[(4S,6S,8R,11S)-8-methyl-11-propan-2-yl-1,5-dioxaspiro[5.5]undecan-4-yl]methyl]oxan-2-yl]butanoate
SMILESCOC(=O)/C=C1\C[C@@H](C[C@@H](OC(=O)C[C@H](O)C[C@@H]2CCC[C@H](C[C@@H]3CCO[C@@]4(C[C@H](C)CC[C@H]4C(C)C)O3)O2)[C@H](C)OCc2ccccc2)O[C@@](O)(C(C)(C)/C=C/C=O)[C@H]1OC(C)=O
InChIInChI=1S/C50H74O14/c1-32(2)43-19-18-33(3)30-49(43)59-23-20-41(63-49)28-40-17-12-16-39(61-40)26-38(53)27-46(55)62-44(34(4)58-31-36-14-10-9-11-15-36)29-42-24-37(25-45(54)57-8)47(60-35(5)52)50(56,64-42)48(6,7)21-13-22-51/h9-11,13-15,21-22,25,32-34,38-44,47,53,56H,12,16-20,23-24,26-31H2,1-8H3/b21-13+,37-25+/t33-,34+,38-,39+,40-,41+,42+,43+,44-,47+,49+,50-/m1/s1
InChIKeyVLRYOEMFQFZFPK-QLURMVIQSA-N
MW899.13 g/mol
LogP7.25
Rot. Bonds19

About [(2R,3S)-1-[(2S,4E,5S,6S)-5-acetyloxy-6-hydroxy-4-(2-methoxy-2-oxoethylidene)-6-[(E)-2-methyl-5-oxopent-3-en-2-yl]oxan-2-yl]-3-phenylmethoxybutan-2-yl] (3R)-3-hydroxy-4-[(2S,6R)-6-[[(4S,6S,8R,11S)-8-methyl-11-propan-2-yl-1,5-dioxaspiro[5.5]undecan-4-yl]methyl]oxan-2-yl]butanoate

[(2R,3S)-1-[(2S,4E,5S,6S)-5-acetyloxy-6-hydroxy-4-(2-methoxy-2-oxoethylidene)-6-[(E)-2-methyl-5-oxopent-3-en-2-yl]oxan-2-yl]-3-phenylmethoxybutan-2-yl] (3R)-3-hydroxy-4-[(2S,6R)-6-[[(4S,6S,8R,11S)-8-methyl-11-propan-2-yl-1,5-dioxaspiro[5.5]undecan-4-yl]methyl]oxan-2-yl]butanoate (PubChem CID 59094728) has the molecular formula C50H74O14 and a molecular weight of 899.13 g/mol. Its IUPAC name is [(2R,3S)-1-[(2S,4E,5S,6S)-5-acetyloxy-6-hydroxy-4-(2-methoxy-2-oxoethylidene)-6-[(E)-2-methyl-5-oxopent-3-en-2-yl]oxan-2-yl]-3-phenylmethoxybutan-2-yl] (3R)-3-hydroxy-4-[(2S,6R)-6-[[(4S,6S,8R,11S)-8-methyl-11-propan-2-yl-1,5-dioxaspiro[5.5]undecan-4-yl]methyl]oxan-2-yl]butanoate.

Molecular Properties

Compound Name[(2R,3S)-1-[(2S,4E,5S,6S)-5-acetyloxy-6-hydroxy-4-(2-methoxy-2-oxoethylidene)-6-[(E)-2-methyl-5-oxopent-3-en-2-yl]oxan-2-yl]-3-phenylmethoxybutan-2-yl] (3R)-3-hydroxy-4-[(2S,6R)-6-[[(4S,6S,8R,11S)-8-methyl-11-propan-2-yl-1,5-dioxaspiro[5.5]undecan-4-yl]methyl]oxan-2-yl]butanoate
PubChem CID59094728
Molecular FormulaC50H74O14
Molecular Weight899.13 g/mol
Exact Mass898.51
IUPAC Name[(2R,3S)-1-[(2S,4E,5S,6S)-5-acetyloxy-6-hydroxy-4-(2-methoxy-2-oxoethylidene)-6-[(E)-2-methyl-5-oxopent-3-en-2-yl]oxan-2-yl]-3-phenylmethoxybutan-2-yl] (3R)-3-hydroxy-4-[(2S,6R)-6-[[(4S,6S,8R,11S)-8-methyl-11-propan-2-yl-1,5-dioxaspiro[5.5]undecan-4-yl]methyl]oxan-2-yl]butanoate
SMILESCOC(=O)/C=C1\C[C@@H](C[C@@H](OC(=O)C[C@H](O)C[C@@H]2CCC[C@H](C[C@@H]3CCO[C@@]4(C[C@H](C)CC[C@H]4C(C)C)O3)O2)[C@H](C)OCc2ccccc2)O[C@@](O)(C(C)(C)/C=C/C=O)[C@H]1OC(C)=O
InChIInChI=1S/C50H74O14/c1-32(2)43-19-18-33(3)30-49(43)59-23-20-41(63-49)28-40-17-12-16-39(61-40)26-38(53)27-46(55)62-44(34(4)58-31-36-14-10-9-11-15-36)29-42-24-37(25-45(54)57-8)47(60-35(5)52)50(56,64-42)48(6,7)21-13-22-51/h9-11,13-15,21-22,25,32-34,38-44,47,53,56H,12,16-20,23-24,26-31H2,1-8H3/b21-13+,37-25+/t33-,34+,38-,39+,40-,41+,42+,43+,44-,47+,49+,50-/m1/s1
InChIKeyVLRYOEMFQFZFPK-QLURMVIQSA-N
XLogP7.25
TPSA182.58 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds19
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500899.13
LogP ≤ 57.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [(2R,3S)-1-[(2S,4E,5S,6S)-5-acetyloxy-6-hydroxy-4-(2-methoxy-2-oxoethylidene)-6-[(E)-2-methyl-5-oxopent-3-en-2-yl]oxan-2-yl]-3-phenylmethoxybutan-2-yl] (3R)-3-hydroxy-4-[(2S,6R)-6-[[(4S,6S,8R,11S)-8-methyl-11-propan-2-yl-1,5-dioxaspiro[5.5]undecan-4-yl]methyl]oxan-2-yl]butanoate with MolForge

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Launch Full Analysis

Related Compounds

CID 90753387
CID 90753387
CID 59116801
CID 59116801
methyl (2E)-2-[(2S,3S,6S)-3-acetyloxy-2-hydroxy-6-[(2R,3R)-2-hydroxy-3-phenylmethoxybutyl]-2-[(E)-2-methyl-5-oxopent-3-en-2-yl]oxan-4-ylidene]acetate
CID 89003470
CID 158115330
CID 158115330
[(2S,3S,4E,6S)-6-[(2R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[(1R,3S)-3-[[(4R,8R,11S)-8-methyl-11-propan-2-yl-1,5-dioxaspiro[5.5]undecan-4-yl]methyl]cyclohexyl]butanoyl]oxypropyl]-2-methoxy-4-(2-methoxy-2-oxoethylidene)-2-[(E)-2-methyl-5-oxopent-3-en-2-yl]oxan-3-yl] octanoate
CID 173495063
methyl (2E)-2-[(2S,3S,6S)-3-acetyloxy-6-[(2R,3R)-2-hydroxy-3-(phenylmethoxymethoxy)butyl]-2-methoxy-2-[(E)-2-methyl-5-oxopent-3-en-2-yl]oxan-4-ylidene]acetate
CID 130359884
[(2S,3S,4E,6S)-6-[(2R)-2-hydroxy-3-phenylmethoxybutyl]-2-methoxy-4-(2-methoxy-2-oxoethylidene)-2-[(E)-2-methyl-5-oxopent-3-en-2-yl]oxan-3-yl] octanoate
CID 58932826
[(2S,3S,4E)-6-[(2R,3R)-2-hydroxy-3-phenylmethoxybutyl]-2-methoxy-4-(2-methoxy-2-oxoethylidene)-2-[(E)-2-methyl-5-oxopent-3-en-2-yl]oxan-3-yl] octanoate
CID 89316812
[(2S,3S,4E,6S)-6-[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-hydroxypropyl]-2-hydroxy-4-(2-methoxy-2-oxoethylidene)-2-[(E)-2-methyl-5-oxopent-3-en-2-yl]oxan-3-yl] octanoate
CID 57327162
[(2S,3S,4E,6S)-6-[(2R)-2,3-dihydroxypropyl]-2-hydroxy-2-[(E)-2-methyl-5-oxopent-3-en-2-yl]-4-(2-oxoethylidene)oxan-3-yl] acetate
CID 89142840
[(2R,3R)-1-[(2S,4E,5S,6S)-5-butanoyloxy-6-hydroxy-4-(2-methoxy-2-oxoethylidene)-6-[(E)-2-methyl-5-oxopent-3-en-2-yl]oxan-2-yl]-3-[tert-butyl(dimethyl)silyl]oxybutan-2-yl] (3R)-4-[(2S,4S,6S)-4-acetyloxy-6-methoxy-5,5-dimethyl-6-[(2S)-2-triethylsilyloxy-4-(trimethylsilylmethyl)pent-4-enyl]oxan-2-yl]-3-[tert-butyl(diphenyl)silyl]oxybutanoate
CID 53392551
CID 89335054
CID 89335054

Frequently Asked Questions

What is the IUPAC name of [(2R,3S)-1-[(2S,4E,5S,6S)-5-acetyloxy-6-hydroxy-4-(2-methoxy-2-oxoethylidene)-6-[(E)-2-methyl-5-oxopent-3-en-2-yl]oxan-2-yl]-3-phenylmethoxybutan-2-yl] (3R)-3-hydroxy-4-[(2S,6R)-6-[[(4S,6S,8R,11S)-8-methyl-11-propan-2-yl-1,5-dioxaspiro[5.5]undecan-4-yl]methyl]oxan-2-yl]butanoate?
The IUPAC name of [(2R,3S)-1-[(2S,4E,5S,6S)-5-acetyloxy-6-hydroxy-4-(2-methoxy-2-oxoethylidene)-6-[(E)-2-methyl-5-oxopent-3-en-2-yl]oxan-2-yl]-3-phenylmethoxybutan-2-yl] (3R)-3-hydroxy-4-[(2S,6R)-6-[[(4S,6S,8R,11S)-8-methyl-11-propan-2-yl-1,5-dioxaspiro[5.5]undecan-4-yl]methyl]oxan-2-yl]butanoate (CID 59094728) is [(2R,3S)-1-[(2S,4E,5S,6S)-5-acetyloxy-6-hydroxy-4-(2-methoxy-2-oxoethylidene)-6-[(E)-2-methyl-5-oxopent-3-en-2-yl]oxan-2-yl]-3-phenylmethoxybutan-2-yl] (3R)-3-hydroxy-4-[(2S,6R)-6-[[(4S,6S,8R,11S)-8-methyl-11-propan-2-yl-1,5-dioxaspiro[5.5]undecan-4-yl]methyl]oxan-2-yl]butanoate.
What is the SMILES notation for [(2R,3S)-1-[(2S,4E,5S,6S)-5-acetyloxy-6-hydroxy-4-(2-methoxy-2-oxoethylidene)-6-[(E)-2-methyl-5-oxopent-3-en-2-yl]oxan-2-yl]-3-phenylmethoxybutan-2-yl] (3R)-3-hydroxy-4-[(2S,6R)-6-[[(4S,6S,8R,11S)-8-methyl-11-propan-2-yl-1,5-dioxaspiro[5.5]undecan-4-yl]methyl]oxan-2-yl]butanoate?
The canonical SMILES for [(2R,3S)-1-[(2S,4E,5S,6S)-5-acetyloxy-6-hydroxy-4-(2-methoxy-2-oxoethylidene)-6-[(E)-2-methyl-5-oxopent-3-en-2-yl]oxan-2-yl]-3-phenylmethoxybutan-2-yl] (3R)-3-hydroxy-4-[(2S,6R)-6-[[(4S,6S,8R,11S)-8-methyl-11-propan-2-yl-1,5-dioxaspiro[5.5]undecan-4-yl]methyl]oxan-2-yl]butanoate is COC(=O)/C=C1\C[C@@H](C[C@@H](OC(=O)C[C@H](O)C[C@@H]2CCC[C@H](C[C@@H]3CCO[C@@]4(C[C@H](C)CC[C@H]4C(C)C)O3)O2)[C@H](C)OCc2ccccc2)O[C@@](O)(C(C)(C)/C=C/C=O)[C@H]1OC(C)=O.
What is the InChIKey of [(2R,3S)-1-[(2S,4E,5S,6S)-5-acetyloxy-6-hydroxy-4-(2-methoxy-2-oxoethylidene)-6-[(E)-2-methyl-5-oxopent-3-en-2-yl]oxan-2-yl]-3-phenylmethoxybutan-2-yl] (3R)-3-hydroxy-4-[(2S,6R)-6-[[(4S,6S,8R,11S)-8-methyl-11-propan-2-yl-1,5-dioxaspiro[5.5]undecan-4-yl]methyl]oxan-2-yl]butanoate?
The InChIKey is VLRYOEMFQFZFPK-QLURMVIQSA-N. The full InChI is InChI=1S/C50H74O14/c1-32(2)43-19-18-33(3)30-49(43)59-23-20-41(63-49)28-40-17-12-16-39(61-40)26-38(53)27-46(55)62-44(34(4)58-31-36-14-10-9-11-15-36)29-42-24-37(25-45(54)57-8)47(60-35(5)52)50(56,64-42)48(6,7)21-13-22-51/h9-11,13-15,21-22,25,32-34,38-44,47,53,56H,12,16-20,23-24,26-31H2,1-8H3/b21-13+,37-25+/t33-,34+,38-,39+,40-,41+,42+,43+,44-,47+,49+,50-/m1/s1.
What are the key properties of [(2R,3S)-1-[(2S,4E,5S,6S)-5-acetyloxy-6-hydroxy-4-(2-methoxy-2-oxoethylidene)-6-[(E)-2-methyl-5-oxopent-3-en-2-yl]oxan-2-yl]-3-phenylmethoxybutan-2-yl] (3R)-3-hydroxy-4-[(2S,6R)-6-[[(4S,6S,8R,11S)-8-methyl-11-propan-2-yl-1,5-dioxaspiro[5.5]undecan-4-yl]methyl]oxan-2-yl]butanoate?
[(2R,3S)-1-[(2S,4E,5S,6S)-5-acetyloxy-6-hydroxy-4-(2-methoxy-2-oxoethylidene)-6-[(E)-2-methyl-5-oxopent-3-en-2-yl]oxan-2-yl]-3-phenylmethoxybutan-2-yl] (3R)-3-hydroxy-4-[(2S,6R)-6-[[(4S,6S,8R,11S)-8-methyl-11-propan-2-yl-1,5-dioxaspiro[5.5]undecan-4-yl]methyl]oxan-2-yl]butanoate has a molecular weight of 899.13 g/mol, XLogP of 7.25, 19 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S)-1-[(2S,4E,5S,6S)-5-acetyloxy-6-hydroxy-4-(2-methoxy-2-oxoethylidene)-6-[(E)-2-methyl-5-oxopent-3-en-2-yl]oxan-2-yl]-3-phenylmethoxybutan-2-yl] (3R)-3-hydroxy-4-[(2S,6R)-6-[[(4S,6S,8R,11S)-8-methyl-11-propan-2-yl-1,5-dioxaspiro[5.5]undecan-4-yl]methyl]oxan-2-yl]butanoate is sourced from PubChem (CID 59094728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).