[(1S,3S,5S,8S,9S,10R,13S,15S,17S,19S,21R,34Z,36R,38S)-9-acetyloxy-15,38-dihydroxy-3-methoxy-8,10,15-trimethyl-11-methylidene-7,23-dioxo-24,40,41,42,43-pentaoxapentacyclo[34.3.1.11,5.113,17.117,21]tritetracont-34-en-19-yl] acetate

C47H74O14 — CID 24853824

IUPAC[(1S,3S,5S,8S,9S,10R,13S,15S,17S,19S,21R,34Z,36R,38S)-9-acetyloxy-15,38-dihydroxy-3-methoxy-8,10,15-trimethyl-11-methylidene-7,23-dioxo-24,40,41,42,43-pentaoxapentacyclo[34.3.1.11,5.113,17.117,21]tritetracont-34-en-19-yl] acetate
SMILESC=C1C[C@H]2C[C@](C)(O)C[C@@]3(C[C@@H](OC(C)=O)C[C@H](CC(=O)OCCCCCCCCC/C=C\[C@H]4C[C@H](O)C[C@@]5(C[C@@H](OC)C[C@@H](CC(=O)[C@@H](C)[C@@H](OC(C)=O)[C@@H]1C)O5)O4)O3)O2
InChIInChI=1S/C47H74O14/c1-30-19-41-26-45(6,53)29-47(61-41)28-40(56-33(4)48)22-38(60-47)24-43(52)55-18-16-14-12-10-8-9-11-13-15-17-36-20-35(50)25-46(58-36)27-39(54-7)21-37(59-46)23-42(51)32(3)44(31(30)2)57-34(5)49/h15,17,31-32,35-41,44,50,53H,1,8-14,16,18-29H2,2-7H3/b17-15-/t31-,32-,35+,36+,37+,38-,39+,40+,41+,44+,45+,46-,47-/m1/s1
InChIKeySGNLWUMLOTWQGC-UEBSSWRJSA-N
MW863.09 g/mol
LogP6.89
Rot. Bonds3

About [(1S,3S,5S,8S,9S,10R,13S,15S,17S,19S,21R,34Z,36R,38S)-9-acetyloxy-15,38-dihydroxy-3-methoxy-8,10,15-trimethyl-11-methylidene-7,23-dioxo-24,40,41,42,43-pentaoxapentacyclo[34.3.1.11,5.113,17.117,21]tritetracont-34-en-19-yl] acetate

[(1S,3S,5S,8S,9S,10R,13S,15S,17S,19S,21R,34Z,36R,38S)-9-acetyloxy-15,38-dihydroxy-3-methoxy-8,10,15-trimethyl-11-methylidene-7,23-dioxo-24,40,41,42,43-pentaoxapentacyclo[34.3.1.11,5.113,17.117,21]tritetracont-34-en-19-yl] acetate (PubChem CID 24853824) has the molecular formula C47H74O14 and a molecular weight of 863.09 g/mol. Its IUPAC name is [(1S,3S,5S,8S,9S,10R,13S,15S,17S,19S,21R,34Z,36R,38S)-9-acetyloxy-15,38-dihydroxy-3-methoxy-8,10,15-trimethyl-11-methylidene-7,23-dioxo-24,40,41,42,43-pentaoxapentacyclo[34.3.1.11,5.113,17.117,21]tritetracont-34-en-19-yl] acetate.

Molecular Properties

Compound Name[(1S,3S,5S,8S,9S,10R,13S,15S,17S,19S,21R,34Z,36R,38S)-9-acetyloxy-15,38-dihydroxy-3-methoxy-8,10,15-trimethyl-11-methylidene-7,23-dioxo-24,40,41,42,43-pentaoxapentacyclo[34.3.1.11,5.113,17.117,21]tritetracont-34-en-19-yl] acetate
PubChem CID24853824
Molecular FormulaC47H74O14
Molecular Weight863.09 g/mol
Exact Mass862.51
IUPAC Name[(1S,3S,5S,8S,9S,10R,13S,15S,17S,19S,21R,34Z,36R,38S)-9-acetyloxy-15,38-dihydroxy-3-methoxy-8,10,15-trimethyl-11-methylidene-7,23-dioxo-24,40,41,42,43-pentaoxapentacyclo[34.3.1.11,5.113,17.117,21]tritetracont-34-en-19-yl] acetate
SMILESC=C1C[C@H]2C[C@](C)(O)C[C@@]3(C[C@@H](OC(C)=O)C[C@H](CC(=O)OCCCCCCCCC/C=C\[C@H]4C[C@H](O)C[C@@]5(C[C@@H](OC)C[C@@H](CC(=O)[C@@H](C)[C@@H](OC(C)=O)[C@@H]1C)O5)O4)O3)O2
InChIInChI=1S/C47H74O14/c1-30-19-41-26-45(6,53)29-47(61-41)28-40(56-33(4)48)22-38(60-47)24-43(52)55-18-16-14-12-10-8-9-11-13-15-17-36-20-35(50)25-46(58-36)27-39(54-7)21-37(59-46)23-42(51)32(3)44(31(30)2)57-34(5)49/h15,17,31-32,35-41,44,50,53H,1,8-14,16,18-29H2,2-7H3/b17-15-/t31-,32-,35+,36+,37+,38-,39+,40+,41+,44+,45+,46-,47-/m1/s1
InChIKeySGNLWUMLOTWQGC-UEBSSWRJSA-N
XLogP6.89
TPSA182.58 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds3
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500863.09
LogP ≤ 56.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze [(1S,3S,5S,8S,9S,10R,13S,15S,17S,19S,21R,34Z,36R,38S)-9-acetyloxy-15,38-dihydroxy-3-methoxy-8,10,15-trimethyl-11-methylidene-7,23-dioxo-24,40,41,42,43-pentaoxapentacyclo[34.3.1.11,5.113,17.117,21]tritetracont-34-en-19-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,3S,5S,8S,9S,10R,13S,15S,17S,19S,21R,34Z,36R,38S)-9-acetyloxy-15,38-dihydroxy-3-methoxy-8,10,15-trimethyl-11-methylidene-7,23-dioxo-24,40,41,42,43-pentaoxapentacyclo[34.3.1.11,5.113,17.117,21]tritetracont-34-en-19-yl] acetate?
The IUPAC name of [(1S,3S,5S,8S,9S,10R,13S,15S,17S,19S,21R,34Z,36R,38S)-9-acetyloxy-15,38-dihydroxy-3-methoxy-8,10,15-trimethyl-11-methylidene-7,23-dioxo-24,40,41,42,43-pentaoxapentacyclo[34.3.1.11,5.113,17.117,21]tritetracont-34-en-19-yl] acetate (CID 24853824) is [(1S,3S,5S,8S,9S,10R,13S,15S,17S,19S,21R,34Z,36R,38S)-9-acetyloxy-15,38-dihydroxy-3-methoxy-8,10,15-trimethyl-11-methylidene-7,23-dioxo-24,40,41,42,43-pentaoxapentacyclo[34.3.1.11,5.113,17.117,21]tritetracont-34-en-19-yl] acetate.
What is the SMILES notation for [(1S,3S,5S,8S,9S,10R,13S,15S,17S,19S,21R,34Z,36R,38S)-9-acetyloxy-15,38-dihydroxy-3-methoxy-8,10,15-trimethyl-11-methylidene-7,23-dioxo-24,40,41,42,43-pentaoxapentacyclo[34.3.1.11,5.113,17.117,21]tritetracont-34-en-19-yl] acetate?
The canonical SMILES for [(1S,3S,5S,8S,9S,10R,13S,15S,17S,19S,21R,34Z,36R,38S)-9-acetyloxy-15,38-dihydroxy-3-methoxy-8,10,15-trimethyl-11-methylidene-7,23-dioxo-24,40,41,42,43-pentaoxapentacyclo[34.3.1.11,5.113,17.117,21]tritetracont-34-en-19-yl] acetate is C=C1C[C@H]2C[C@](C)(O)C[C@@]3(C[C@@H](OC(C)=O)C[C@H](CC(=O)OCCCCCCCCC/C=C\[C@H]4C[C@H](O)C[C@@]5(C[C@@H](OC)C[C@@H](CC(=O)[C@@H](C)[C@@H](OC(C)=O)[C@@H]1C)O5)O4)O3)O2.
What is the InChIKey of [(1S,3S,5S,8S,9S,10R,13S,15S,17S,19S,21R,34Z,36R,38S)-9-acetyloxy-15,38-dihydroxy-3-methoxy-8,10,15-trimethyl-11-methylidene-7,23-dioxo-24,40,41,42,43-pentaoxapentacyclo[34.3.1.11,5.113,17.117,21]tritetracont-34-en-19-yl] acetate?
The InChIKey is SGNLWUMLOTWQGC-UEBSSWRJSA-N. The full InChI is InChI=1S/C47H74O14/c1-30-19-41-26-45(6,53)29-47(61-41)28-40(56-33(4)48)22-38(60-47)24-43(52)55-18-16-14-12-10-8-9-11-13-15-17-36-20-35(50)25-46(58-36)27-39(54-7)21-37(59-46)23-42(51)32(3)44(31(30)2)57-34(5)49/h15,17,31-32,35-41,44,50,53H,1,8-14,16,18-29H2,2-7H3/b17-15-/t31-,32-,35+,36+,37+,38-,39+,40+,41+,44+,45+,46-,47-/m1/s1.
What are the key properties of [(1S,3S,5S,8S,9S,10R,13S,15S,17S,19S,21R,34Z,36R,38S)-9-acetyloxy-15,38-dihydroxy-3-methoxy-8,10,15-trimethyl-11-methylidene-7,23-dioxo-24,40,41,42,43-pentaoxapentacyclo[34.3.1.11,5.113,17.117,21]tritetracont-34-en-19-yl] acetate?
[(1S,3S,5S,8S,9S,10R,13S,15S,17S,19S,21R,34Z,36R,38S)-9-acetyloxy-15,38-dihydroxy-3-methoxy-8,10,15-trimethyl-11-methylidene-7,23-dioxo-24,40,41,42,43-pentaoxapentacyclo[34.3.1.11,5.113,17.117,21]tritetracont-34-en-19-yl] acetate has a molecular weight of 863.09 g/mol, XLogP of 6.89, 3 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3S,5S,8S,9S,10R,13S,15S,17S,19S,21R,34Z,36R,38S)-9-acetyloxy-15,38-dihydroxy-3-methoxy-8,10,15-trimethyl-11-methylidene-7,23-dioxo-24,40,41,42,43-pentaoxapentacyclo[34.3.1.11,5.113,17.117,21]tritetracont-34-en-19-yl] acetate is sourced from PubChem (CID 24853824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).