[(1S,4S,6S,7S,8S,10R,11S)-11-acetyloxy-14-[(1S,2R)-1,2-diacetyloxy-4-methylpent-3-enyl]-8-hydroxy-4-methyl-9-methylidene-5,12-dioxatricyclo[8.4.0.04,6]tetradec-13-en-7-yl] benzoate

C33H40O11 — CID 11520070

IUPAC[(1S,4S,6S,7S,8S,10R,11S)-11-acetyloxy-14-[(1S,2R)-1,2-diacetyloxy-4-methylpent-3-enyl]-8-hydroxy-4-methyl-9-methylidene-5,12-dioxatricyclo[8.4.0.04,6]tetradec-13-en-7-yl] benzoate
SMILESC=C1[C@@H]2[C@H](OC(C)=O)OC=C([C@H](OC(C)=O)[C@@H](C=C(C)C)OC(C)=O)[C@H]2CC[C@]2(C)O[C@H]2[C@@H](OC(=O)c2ccccc2)[C@H]1O
InChIInChI=1S/C33H40O11/c1-17(2)15-25(40-19(4)34)28(41-20(5)35)24-16-39-32(42-21(6)36)26-18(3)27(37)29(30-33(7,44-30)14-13-23(24)26)43-31(38)22-11-9-8-10-12-22/h8-12,15-16,23,25-30,32,37H,3,13-14H2,1-2,4-7H3/t23-,25-,26+,27+,28+,29+,30+,32+,33+/m1/s1
InChIKeyWHFYKRNZGHQAED-AYKORBDZSA-N
MW612.67 g/mol
LogP3.95
Rot. Bonds8

About [(1S,4S,6S,7S,8S,10R,11S)-11-acetyloxy-14-[(1S,2R)-1,2-diacetyloxy-4-methylpent-3-enyl]-8-hydroxy-4-methyl-9-methylidene-5,12-dioxatricyclo[8.4.0.04,6]tetradec-13-en-7-yl] benzoate

[(1S,4S,6S,7S,8S,10R,11S)-11-acetyloxy-14-[(1S,2R)-1,2-diacetyloxy-4-methylpent-3-enyl]-8-hydroxy-4-methyl-9-methylidene-5,12-dioxatricyclo[8.4.0.04,6]tetradec-13-en-7-yl] benzoate (PubChem CID 11520070) has the molecular formula C33H40O11 and a molecular weight of 612.67 g/mol. Its IUPAC name is [(1S,4S,6S,7S,8S,10R,11S)-11-acetyloxy-14-[(1S,2R)-1,2-diacetyloxy-4-methylpent-3-enyl]-8-hydroxy-4-methyl-9-methylidene-5,12-dioxatricyclo[8.4.0.04,6]tetradec-13-en-7-yl] benzoate.

Molecular Properties

Compound Name[(1S,4S,6S,7S,8S,10R,11S)-11-acetyloxy-14-[(1S,2R)-1,2-diacetyloxy-4-methylpent-3-enyl]-8-hydroxy-4-methyl-9-methylidene-5,12-dioxatricyclo[8.4.0.04,6]tetradec-13-en-7-yl] benzoate
PubChem CID11520070
Molecular FormulaC33H40O11
Molecular Weight612.67 g/mol
Exact Mass612.26
IUPAC Name[(1S,4S,6S,7S,8S,10R,11S)-11-acetyloxy-14-[(1S,2R)-1,2-diacetyloxy-4-methylpent-3-enyl]-8-hydroxy-4-methyl-9-methylidene-5,12-dioxatricyclo[8.4.0.04,6]tetradec-13-en-7-yl] benzoate
SMILESC=C1[C@@H]2[C@H](OC(C)=O)OC=C([C@H](OC(C)=O)[C@@H](C=C(C)C)OC(C)=O)[C@H]2CC[C@]2(C)O[C@H]2[C@@H](OC(=O)c2ccccc2)[C@H]1O
InChIInChI=1S/C33H40O11/c1-17(2)15-25(40-19(4)34)28(41-20(5)35)24-16-39-32(42-21(6)36)26-18(3)27(37)29(30-33(7,44-30)14-13-23(24)26)43-31(38)22-11-9-8-10-12-22/h8-12,15-16,23,25-30,32,37H,3,13-14H2,1-2,4-7H3/t23-,25-,26+,27+,28+,29+,30+,32+,33+/m1/s1
InChIKeyWHFYKRNZGHQAED-AYKORBDZSA-N
XLogP3.95
TPSA147.19 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.67
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze [(1S,4S,6S,7S,8S,10R,11S)-11-acetyloxy-14-[(1S,2R)-1,2-diacetyloxy-4-methylpent-3-enyl]-8-hydroxy-4-methyl-9-methylidene-5,12-dioxatricyclo[8.4.0.04,6]tetradec-13-en-7-yl] benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,4S,6S,7S,8S,10R,11S)-11-acetyloxy-14-[(1S,2R)-1,2-diacetyloxy-4-methylpent-3-enyl]-8-hydroxy-4-methyl-9-methylidene-5,12-dioxatricyclo[8.4.0.04,6]tetradec-13-en-7-yl] benzoate?
The IUPAC name of [(1S,4S,6S,7S,8S,10R,11S)-11-acetyloxy-14-[(1S,2R)-1,2-diacetyloxy-4-methylpent-3-enyl]-8-hydroxy-4-methyl-9-methylidene-5,12-dioxatricyclo[8.4.0.04,6]tetradec-13-en-7-yl] benzoate (CID 11520070) is [(1S,4S,6S,7S,8S,10R,11S)-11-acetyloxy-14-[(1S,2R)-1,2-diacetyloxy-4-methylpent-3-enyl]-8-hydroxy-4-methyl-9-methylidene-5,12-dioxatricyclo[8.4.0.04,6]tetradec-13-en-7-yl] benzoate.
What is the SMILES notation for [(1S,4S,6S,7S,8S,10R,11S)-11-acetyloxy-14-[(1S,2R)-1,2-diacetyloxy-4-methylpent-3-enyl]-8-hydroxy-4-methyl-9-methylidene-5,12-dioxatricyclo[8.4.0.04,6]tetradec-13-en-7-yl] benzoate?
The canonical SMILES for [(1S,4S,6S,7S,8S,10R,11S)-11-acetyloxy-14-[(1S,2R)-1,2-diacetyloxy-4-methylpent-3-enyl]-8-hydroxy-4-methyl-9-methylidene-5,12-dioxatricyclo[8.4.0.04,6]tetradec-13-en-7-yl] benzoate is C=C1[C@@H]2[C@H](OC(C)=O)OC=C([C@H](OC(C)=O)[C@@H](C=C(C)C)OC(C)=O)[C@H]2CC[C@]2(C)O[C@H]2[C@@H](OC(=O)c2ccccc2)[C@H]1O.
What is the InChIKey of [(1S,4S,6S,7S,8S,10R,11S)-11-acetyloxy-14-[(1S,2R)-1,2-diacetyloxy-4-methylpent-3-enyl]-8-hydroxy-4-methyl-9-methylidene-5,12-dioxatricyclo[8.4.0.04,6]tetradec-13-en-7-yl] benzoate?
The InChIKey is WHFYKRNZGHQAED-AYKORBDZSA-N. The full InChI is InChI=1S/C33H40O11/c1-17(2)15-25(40-19(4)34)28(41-20(5)35)24-16-39-32(42-21(6)36)26-18(3)27(37)29(30-33(7,44-30)14-13-23(24)26)43-31(38)22-11-9-8-10-12-22/h8-12,15-16,23,25-30,32,37H,3,13-14H2,1-2,4-7H3/t23-,25-,26+,27+,28+,29+,30+,32+,33+/m1/s1.
What are the key properties of [(1S,4S,6S,7S,8S,10R,11S)-11-acetyloxy-14-[(1S,2R)-1,2-diacetyloxy-4-methylpent-3-enyl]-8-hydroxy-4-methyl-9-methylidene-5,12-dioxatricyclo[8.4.0.04,6]tetradec-13-en-7-yl] benzoate?
[(1S,4S,6S,7S,8S,10R,11S)-11-acetyloxy-14-[(1S,2R)-1,2-diacetyloxy-4-methylpent-3-enyl]-8-hydroxy-4-methyl-9-methylidene-5,12-dioxatricyclo[8.4.0.04,6]tetradec-13-en-7-yl] benzoate has a molecular weight of 612.67 g/mol, XLogP of 3.95, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,4S,6S,7S,8S,10R,11S)-11-acetyloxy-14-[(1S,2R)-1,2-diacetyloxy-4-methylpent-3-enyl]-8-hydroxy-4-methyl-9-methylidene-5,12-dioxatricyclo[8.4.0.04,6]tetradec-13-en-7-yl] benzoate is sourced from PubChem (CID 11520070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).