(1R,3S,7R,8E,11S,15S,17R,21R,23S)-11-methoxy-21-[(4-methoxyphenyl)methoxy]-10,10-dimethyl-5,25-dimethylidene-17-[(1R)-1-(phenylmethoxymethoxy)ethyl]-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-ene-12,19-dione

C48H64O11 — CID 118281038

IUPAC(1R,3S,7R,8E,11S,15S,17R,21R,23S)-11-methoxy-21-[(4-methoxyphenyl)methoxy]-10,10-dimethyl-5,25-dimethylidene-17-[(1R)-1-(phenylmethoxymethoxy)ethyl]-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-ene-12,19-dione
SMILESC=C1C[C@@H]2C[C@@H]3CC(=C)C[C@H](/C=C\C(C)(C)[C@]4(OC)O[C@@H](CCC4=O)C[C@H]([C@@H](C)OCOCc4ccccc4)OC(=O)C[C@H](OCc4ccc(OC)cc4)C[C@H](C1)O2)O3
InChIInChI=1S/C48H64O11/c1-32-21-38-19-20-47(4,5)48(52-7)45(49)18-17-39(59-48)27-44(34(3)55-31-53-29-35-11-9-8-10-12-35)58-46(50)28-40(54-30-36-13-15-37(51-6)16-14-36)25-41-23-33(2)24-43(57-41)26-42(22-32)56-38/h8-16,19-20,34,38-44H,1-2,17-18,21-31H2,3-7H3/b20-19-/t34-,38+,39+,40-,41+,42+,43-,44-,48-/m1/s1
InChIKeyCEQYPUQHLFPZAY-SQTQOLAGSA-N
MW817.03 g/mol
LogP8.53
Rot. Bonds11

About (1R,3S,7R,8E,11S,15S,17R,21R,23S)-11-methoxy-21-[(4-methoxyphenyl)methoxy]-10,10-dimethyl-5,25-dimethylidene-17-[(1R)-1-(phenylmethoxymethoxy)ethyl]-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-ene-12,19-dione

(1R,3S,7R,8E,11S,15S,17R,21R,23S)-11-methoxy-21-[(4-methoxyphenyl)methoxy]-10,10-dimethyl-5,25-dimethylidene-17-[(1R)-1-(phenylmethoxymethoxy)ethyl]-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-ene-12,19-dione (PubChem CID 118281038) has the molecular formula C48H64O11 and a molecular weight of 817.03 g/mol. Its IUPAC name is (1R,3S,7R,8E,11S,15S,17R,21R,23S)-11-methoxy-21-[(4-methoxyphenyl)methoxy]-10,10-dimethyl-5,25-dimethylidene-17-[(1R)-1-(phenylmethoxymethoxy)ethyl]-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-ene-12,19-dione.

Molecular Properties

Compound Name(1R,3S,7R,8E,11S,15S,17R,21R,23S)-11-methoxy-21-[(4-methoxyphenyl)methoxy]-10,10-dimethyl-5,25-dimethylidene-17-[(1R)-1-(phenylmethoxymethoxy)ethyl]-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-ene-12,19-dione
PubChem CID118281038
Molecular FormulaC48H64O11
Molecular Weight817.03 g/mol
Exact Mass816.44
IUPAC Name(1R,3S,7R,8E,11S,15S,17R,21R,23S)-11-methoxy-21-[(4-methoxyphenyl)methoxy]-10,10-dimethyl-5,25-dimethylidene-17-[(1R)-1-(phenylmethoxymethoxy)ethyl]-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-ene-12,19-dione
SMILESC=C1C[C@@H]2C[C@@H]3CC(=C)C[C@H](/C=C\C(C)(C)[C@]4(OC)O[C@@H](CCC4=O)C[C@H]([C@@H](C)OCOCc4ccccc4)OC(=O)C[C@H](OCc4ccc(OC)cc4)C[C@H](C1)O2)O3
InChIInChI=1S/C48H64O11/c1-32-21-38-19-20-47(4,5)48(52-7)45(49)18-17-39(59-48)27-44(34(3)55-31-53-29-35-11-9-8-10-12-35)58-46(50)28-40(54-30-36-13-15-37(51-6)16-14-36)25-41-23-33(2)24-43(57-41)26-42(22-32)56-38/h8-16,19-20,34,38-44H,1-2,17-18,21-31H2,3-7H3/b20-19-/t34-,38+,39+,40-,41+,42+,43-,44-,48-/m1/s1
InChIKeyCEQYPUQHLFPZAY-SQTQOLAGSA-N
XLogP8.53
TPSA117.21 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500817.03
LogP ≤ 58.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

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 (1R,3S,7R,8E,11S,15S,17R,21R,23S)-11-methoxy-21-[(4-methoxyphenyl)methoxy]-10,10-dimethyl-5,25-dimethylidene-17-[(1R)-1-(phenylmethoxymethoxy)ethyl]-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-ene-12,19-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,3S,7R,8E,11S,15S,17R,21R,23S)-11-methoxy-21-[(4-methoxyphenyl)methoxy]-10,10-dimethyl-5,25-dimethylidene-17-[(1R)-1-(phenylmethoxymethoxy)ethyl]-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-ene-12,19-dione?
The IUPAC name of (1R,3S,7R,8E,11S,15S,17R,21R,23S)-11-methoxy-21-[(4-methoxyphenyl)methoxy]-10,10-dimethyl-5,25-dimethylidene-17-[(1R)-1-(phenylmethoxymethoxy)ethyl]-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-ene-12,19-dione (CID 118281038) is (1R,3S,7R,8E,11S,15S,17R,21R,23S)-11-methoxy-21-[(4-methoxyphenyl)methoxy]-10,10-dimethyl-5,25-dimethylidene-17-[(1R)-1-(phenylmethoxymethoxy)ethyl]-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-ene-12,19-dione.
What is the SMILES notation for (1R,3S,7R,8E,11S,15S,17R,21R,23S)-11-methoxy-21-[(4-methoxyphenyl)methoxy]-10,10-dimethyl-5,25-dimethylidene-17-[(1R)-1-(phenylmethoxymethoxy)ethyl]-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-ene-12,19-dione?
The canonical SMILES for (1R,3S,7R,8E,11S,15S,17R,21R,23S)-11-methoxy-21-[(4-methoxyphenyl)methoxy]-10,10-dimethyl-5,25-dimethylidene-17-[(1R)-1-(phenylmethoxymethoxy)ethyl]-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-ene-12,19-dione is C=C1C[C@@H]2C[C@@H]3CC(=C)C[C@H](/C=C\C(C)(C)[C@]4(OC)O[C@@H](CCC4=O)C[C@H]([C@@H](C)OCOCc4ccccc4)OC(=O)C[C@H](OCc4ccc(OC)cc4)C[C@H](C1)O2)O3.
What is the InChIKey of (1R,3S,7R,8E,11S,15S,17R,21R,23S)-11-methoxy-21-[(4-methoxyphenyl)methoxy]-10,10-dimethyl-5,25-dimethylidene-17-[(1R)-1-(phenylmethoxymethoxy)ethyl]-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-ene-12,19-dione?
The InChIKey is CEQYPUQHLFPZAY-SQTQOLAGSA-N. The full InChI is InChI=1S/C48H64O11/c1-32-21-38-19-20-47(4,5)48(52-7)45(49)18-17-39(59-48)27-44(34(3)55-31-53-29-35-11-9-8-10-12-35)58-46(50)28-40(54-30-36-13-15-37(51-6)16-14-36)25-41-23-33(2)24-43(57-41)26-42(22-32)56-38/h8-16,19-20,34,38-44H,1-2,17-18,21-31H2,3-7H3/b20-19-/t34-,38+,39+,40-,41+,42+,43-,44-,48-/m1/s1.
What are the key properties of (1R,3S,7R,8E,11S,15S,17R,21R,23S)-11-methoxy-21-[(4-methoxyphenyl)methoxy]-10,10-dimethyl-5,25-dimethylidene-17-[(1R)-1-(phenylmethoxymethoxy)ethyl]-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-ene-12,19-dione?
(1R,3S,7R,8E,11S,15S,17R,21R,23S)-11-methoxy-21-[(4-methoxyphenyl)methoxy]-10,10-dimethyl-5,25-dimethylidene-17-[(1R)-1-(phenylmethoxymethoxy)ethyl]-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-ene-12,19-dione has a molecular weight of 817.03 g/mol, XLogP of 8.53, 11 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,7R,8E,11S,15S,17R,21R,23S)-11-methoxy-21-[(4-methoxyphenyl)methoxy]-10,10-dimethyl-5,25-dimethylidene-17-[(1R)-1-(phenylmethoxymethoxy)ethyl]-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-ene-12,19-dione is sourced from PubChem (CID 118281038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).