[(1R,3S,4R,5R,7R,11S,13R,15S,17R,20S,21R,23S)-7-[(E,3S)-3,4-dihydroxybut-1-enyl]-4-hydroxy-21-prop-2-enyl-2,6,12,16,22-pentaoxapentacyclo[13.10.0.03,13.05,11.017,23]pentacosa-8,18,24-trien-20-yl] acetate

C29H38O10 — CID 23249165

IUPAC[(1R,3S,4R,5R,7R,11S,13R,15S,17R,20S,21R,23S)-7-[(E,3S)-3,4-dihydroxybut-1-enyl]-4-hydroxy-21-prop-2-enyl-2,6,12,16,22-pentaoxapentacyclo[13.10.0.03,13.05,11.017,23]pentacosa-8,18,24-trien-20-yl] acetate
SMILESC=CC[C@H]1O[C@H]2C=C[C@H]3O[C@H]4[C@H](O)[C@H]5O[C@@H](/C=C/[C@H](O)CO)C=CC[C@@H]5O[C@@H]4C[C@@H]3O[C@@H]2C=C[C@@H]1OC(C)=O
InChIInChI=1S/C29H38O10/c1-3-5-19-20(34-16(2)31)10-11-22-21(36-19)12-13-23-25(37-22)14-26-29(39-23)27(33)28-24(38-26)7-4-6-18(35-28)9-8-17(32)15-30/h3-4,6,8-13,17-30,32-33H,1,5,7,14-15H2,2H3/b9-8+/t17-,18+,19+,20-,21-,22+,23+,24-,25-,26+,27+,28-,29+/m0/s1
InChIKeyJRNYAWVVYHTOKV-SYBJXPQXSA-N
MW546.61 g/mol
LogP1.05
Rot. Bonds6

About [(1R,3S,4R,5R,7R,11S,13R,15S,17R,20S,21R,23S)-7-[(E,3S)-3,4-dihydroxybut-1-enyl]-4-hydroxy-21-prop-2-enyl-2,6,12,16,22-pentaoxapentacyclo[13.10.0.03,13.05,11.017,23]pentacosa-8,18,24-trien-20-yl] acetate

[(1R,3S,4R,5R,7R,11S,13R,15S,17R,20S,21R,23S)-7-[(E,3S)-3,4-dihydroxybut-1-enyl]-4-hydroxy-21-prop-2-enyl-2,6,12,16,22-pentaoxapentacyclo[13.10.0.03,13.05,11.017,23]pentacosa-8,18,24-trien-20-yl] acetate (PubChem CID 23249165) has the molecular formula C29H38O10 and a molecular weight of 546.61 g/mol. Its IUPAC name is [(1R,3S,4R,5R,7R,11S,13R,15S,17R,20S,21R,23S)-7-[(E,3S)-3,4-dihydroxybut-1-enyl]-4-hydroxy-21-prop-2-enyl-2,6,12,16,22-pentaoxapentacyclo[13.10.0.03,13.05,11.017,23]pentacosa-8,18,24-trien-20-yl] acetate.

Molecular Properties

Compound Name[(1R,3S,4R,5R,7R,11S,13R,15S,17R,20S,21R,23S)-7-[(E,3S)-3,4-dihydroxybut-1-enyl]-4-hydroxy-21-prop-2-enyl-2,6,12,16,22-pentaoxapentacyclo[13.10.0.03,13.05,11.017,23]pentacosa-8,18,24-trien-20-yl] acetate
PubChem CID23249165
Molecular FormulaC29H38O10
Molecular Weight546.61 g/mol
Exact Mass546.25
IUPAC Name[(1R,3S,4R,5R,7R,11S,13R,15S,17R,20S,21R,23S)-7-[(E,3S)-3,4-dihydroxybut-1-enyl]-4-hydroxy-21-prop-2-enyl-2,6,12,16,22-pentaoxapentacyclo[13.10.0.03,13.05,11.017,23]pentacosa-8,18,24-trien-20-yl] acetate
SMILESC=CC[C@H]1O[C@H]2C=C[C@H]3O[C@H]4[C@H](O)[C@H]5O[C@@H](/C=C/[C@H](O)CO)C=CC[C@@H]5O[C@@H]4C[C@@H]3O[C@@H]2C=C[C@@H]1OC(C)=O
InChIInChI=1S/C29H38O10/c1-3-5-19-20(34-16(2)31)10-11-22-21(36-19)12-13-23-25(37-22)14-26-29(39-23)27(33)28-24(38-26)7-4-6-18(35-28)9-8-17(32)15-30/h3-4,6,8-13,17-30,32-33H,1,5,7,14-15H2,2H3/b9-8+/t17-,18+,19+,20-,21-,22+,23+,24-,25-,26+,27+,28-,29+/m0/s1
InChIKeyJRNYAWVVYHTOKV-SYBJXPQXSA-N
XLogP1.05
TPSA133.14 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.61
LogP ≤ 51.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [(1R,3S,4R,5R,7R,11S,13R,15S,17R,20S,21R,23S)-7-[(E,3S)-3,4-dihydroxybut-1-enyl]-4-hydroxy-21-prop-2-enyl-2,6,12,16,22-pentaoxapentacyclo[13.10.0.03,13.05,11.017,23]pentacosa-8,18,24-trien-20-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,3S,4R,5R,7R,11S,13R,15S,17R,20S,21R,23S)-7-[(E,3S)-3,4-dihydroxybut-1-enyl]-4-hydroxy-21-prop-2-enyl-2,6,12,16,22-pentaoxapentacyclo[13.10.0.03,13.05,11.017,23]pentacosa-8,18,24-trien-20-yl] acetate?
The IUPAC name of [(1R,3S,4R,5R,7R,11S,13R,15S,17R,20S,21R,23S)-7-[(E,3S)-3,4-dihydroxybut-1-enyl]-4-hydroxy-21-prop-2-enyl-2,6,12,16,22-pentaoxapentacyclo[13.10.0.03,13.05,11.017,23]pentacosa-8,18,24-trien-20-yl] acetate (CID 23249165) is [(1R,3S,4R,5R,7R,11S,13R,15S,17R,20S,21R,23S)-7-[(E,3S)-3,4-dihydroxybut-1-enyl]-4-hydroxy-21-prop-2-enyl-2,6,12,16,22-pentaoxapentacyclo[13.10.0.03,13.05,11.017,23]pentacosa-8,18,24-trien-20-yl] acetate.
What is the SMILES notation for [(1R,3S,4R,5R,7R,11S,13R,15S,17R,20S,21R,23S)-7-[(E,3S)-3,4-dihydroxybut-1-enyl]-4-hydroxy-21-prop-2-enyl-2,6,12,16,22-pentaoxapentacyclo[13.10.0.03,13.05,11.017,23]pentacosa-8,18,24-trien-20-yl] acetate?
The canonical SMILES for [(1R,3S,4R,5R,7R,11S,13R,15S,17R,20S,21R,23S)-7-[(E,3S)-3,4-dihydroxybut-1-enyl]-4-hydroxy-21-prop-2-enyl-2,6,12,16,22-pentaoxapentacyclo[13.10.0.03,13.05,11.017,23]pentacosa-8,18,24-trien-20-yl] acetate is C=CC[C@H]1O[C@H]2C=C[C@H]3O[C@H]4[C@H](O)[C@H]5O[C@@H](/C=C/[C@H](O)CO)C=CC[C@@H]5O[C@@H]4C[C@@H]3O[C@@H]2C=C[C@@H]1OC(C)=O.
What is the InChIKey of [(1R,3S,4R,5R,7R,11S,13R,15S,17R,20S,21R,23S)-7-[(E,3S)-3,4-dihydroxybut-1-enyl]-4-hydroxy-21-prop-2-enyl-2,6,12,16,22-pentaoxapentacyclo[13.10.0.03,13.05,11.017,23]pentacosa-8,18,24-trien-20-yl] acetate?
The InChIKey is JRNYAWVVYHTOKV-SYBJXPQXSA-N. The full InChI is InChI=1S/C29H38O10/c1-3-5-19-20(34-16(2)31)10-11-22-21(36-19)12-13-23-25(37-22)14-26-29(39-23)27(33)28-24(38-26)7-4-6-18(35-28)9-8-17(32)15-30/h3-4,6,8-13,17-30,32-33H,1,5,7,14-15H2,2H3/b9-8+/t17-,18+,19+,20-,21-,22+,23+,24-,25-,26+,27+,28-,29+/m0/s1.
What are the key properties of [(1R,3S,4R,5R,7R,11S,13R,15S,17R,20S,21R,23S)-7-[(E,3S)-3,4-dihydroxybut-1-enyl]-4-hydroxy-21-prop-2-enyl-2,6,12,16,22-pentaoxapentacyclo[13.10.0.03,13.05,11.017,23]pentacosa-8,18,24-trien-20-yl] acetate?
[(1R,3S,4R,5R,7R,11S,13R,15S,17R,20S,21R,23S)-7-[(E,3S)-3,4-dihydroxybut-1-enyl]-4-hydroxy-21-prop-2-enyl-2,6,12,16,22-pentaoxapentacyclo[13.10.0.03,13.05,11.017,23]pentacosa-8,18,24-trien-20-yl] acetate has a molecular weight of 546.61 g/mol, XLogP of 1.05, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3S,4R,5R,7R,11S,13R,15S,17R,20S,21R,23S)-7-[(E,3S)-3,4-dihydroxybut-1-enyl]-4-hydroxy-21-prop-2-enyl-2,6,12,16,22-pentaoxapentacyclo[13.10.0.03,13.05,11.017,23]pentacosa-8,18,24-trien-20-yl] acetate is sourced from PubChem (CID 23249165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).