[(1R,2S,4S,5R,6S,7S,10S,13S)-4-acetyloxy-2-butanoyloxy-4,8,13-trimethyl-7-[(Z)-2-methylbut-2-enoyl]oxy-12-oxo-11,14-dioxatetracyclo[8.4.0.01,13.05,9]tetradec-8-en-6-yl] octanoate

C34H48O11 — CID 71719413

IUPAC[(1R,2S,4S,5R,6S,7S,10S,13S)-4-acetyloxy-2-butanoyloxy-4,8,13-trimethyl-7-[(Z)-2-methylbut-2-enoyl]oxy-12-oxo-11,14-dioxatetracyclo[8.4.0.01,13.05,9]tetradec-8-en-6-yl] octanoate
SMILESC/C=C(/C)C(=O)O[C@H]1C(C)=C2[C@H]([C@@H]1OC(=O)CCCCCCC)[C@@](C)(OC(C)=O)C[C@H](OC(=O)CCC)[C@]13O[C@]1(C)C(=O)O[C@@H]23
InChIInChI=1S/C34H48O11/c1-9-12-13-14-15-17-24(37)41-28-26-25(20(5)27(28)42-30(38)19(4)11-3)29-34(33(8,45-34)31(39)43-29)22(40-23(36)16-10-2)18-32(26,7)44-21(6)35/h11,22,26-29H,9-10,12-18H2,1-8H3/b19-11-/t22-,26+,27-,28-,29-,32-,33+,34+/m0/s1
InChIKeyASFJLBLUGLMZKI-FSIHEZPISA-N
MW632.75 g/mol
LogP4.97
Rot. Bonds13

About [(1R,2S,4S,5R,6S,7S,10S,13S)-4-acetyloxy-2-butanoyloxy-4,8,13-trimethyl-7-[(Z)-2-methylbut-2-enoyl]oxy-12-oxo-11,14-dioxatetracyclo[8.4.0.01,13.05,9]tetradec-8-en-6-yl] octanoate

[(1R,2S,4S,5R,6S,7S,10S,13S)-4-acetyloxy-2-butanoyloxy-4,8,13-trimethyl-7-[(Z)-2-methylbut-2-enoyl]oxy-12-oxo-11,14-dioxatetracyclo[8.4.0.01,13.05,9]tetradec-8-en-6-yl] octanoate (PubChem CID 71719413) has the molecular formula C34H48O11 and a molecular weight of 632.75 g/mol. Its IUPAC name is [(1R,2S,4S,5R,6S,7S,10S,13S)-4-acetyloxy-2-butanoyloxy-4,8,13-trimethyl-7-[(Z)-2-methylbut-2-enoyl]oxy-12-oxo-11,14-dioxatetracyclo[8.4.0.01,13.05,9]tetradec-8-en-6-yl] octanoate.

Molecular Properties

Compound Name[(1R,2S,4S,5R,6S,7S,10S,13S)-4-acetyloxy-2-butanoyloxy-4,8,13-trimethyl-7-[(Z)-2-methylbut-2-enoyl]oxy-12-oxo-11,14-dioxatetracyclo[8.4.0.01,13.05,9]tetradec-8-en-6-yl] octanoate
PubChem CID71719413
Molecular FormulaC34H48O11
Molecular Weight632.75 g/mol
Exact Mass632.32
IUPAC Name[(1R,2S,4S,5R,6S,7S,10S,13S)-4-acetyloxy-2-butanoyloxy-4,8,13-trimethyl-7-[(Z)-2-methylbut-2-enoyl]oxy-12-oxo-11,14-dioxatetracyclo[8.4.0.01,13.05,9]tetradec-8-en-6-yl] octanoate
SMILESC/C=C(/C)C(=O)O[C@H]1C(C)=C2[C@H]([C@@H]1OC(=O)CCCCCCC)[C@@](C)(OC(C)=O)C[C@H](OC(=O)CCC)[C@]13O[C@]1(C)C(=O)O[C@@H]23
InChIInChI=1S/C34H48O11/c1-9-12-13-14-15-17-24(37)41-28-26-25(20(5)27(28)42-30(38)19(4)11-3)29-34(33(8,45-34)31(39)43-29)22(40-23(36)16-10-2)18-32(26,7)44-21(6)35/h11,22,26-29H,9-10,12-18H2,1-8H3/b19-11-/t22-,26+,27-,28-,29-,32-,33+,34+/m0/s1
InChIKeyASFJLBLUGLMZKI-FSIHEZPISA-N
XLogP4.97
TPSA144.03 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.75
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze [(1R,2S,4S,5R,6S,7S,10S,13S)-4-acetyloxy-2-butanoyloxy-4,8,13-trimethyl-7-[(Z)-2-methylbut-2-enoyl]oxy-12-oxo-11,14-dioxatetracyclo[8.4.0.01,13.05,9]tetradec-8-en-6-yl] octanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,4S,5R,6S,7S,10S,13S)-4-acetyloxy-2-butanoyloxy-4,8,13-trimethyl-7-[(Z)-2-methylbut-2-enoyl]oxy-12-oxo-11,14-dioxatetracyclo[8.4.0.01,13.05,9]tetradec-8-en-6-yl] octanoate?
The IUPAC name of [(1R,2S,4S,5R,6S,7S,10S,13S)-4-acetyloxy-2-butanoyloxy-4,8,13-trimethyl-7-[(Z)-2-methylbut-2-enoyl]oxy-12-oxo-11,14-dioxatetracyclo[8.4.0.01,13.05,9]tetradec-8-en-6-yl] octanoate (CID 71719413) is [(1R,2S,4S,5R,6S,7S,10S,13S)-4-acetyloxy-2-butanoyloxy-4,8,13-trimethyl-7-[(Z)-2-methylbut-2-enoyl]oxy-12-oxo-11,14-dioxatetracyclo[8.4.0.01,13.05,9]tetradec-8-en-6-yl] octanoate.
What is the SMILES notation for [(1R,2S,4S,5R,6S,7S,10S,13S)-4-acetyloxy-2-butanoyloxy-4,8,13-trimethyl-7-[(Z)-2-methylbut-2-enoyl]oxy-12-oxo-11,14-dioxatetracyclo[8.4.0.01,13.05,9]tetradec-8-en-6-yl] octanoate?
The canonical SMILES for [(1R,2S,4S,5R,6S,7S,10S,13S)-4-acetyloxy-2-butanoyloxy-4,8,13-trimethyl-7-[(Z)-2-methylbut-2-enoyl]oxy-12-oxo-11,14-dioxatetracyclo[8.4.0.01,13.05,9]tetradec-8-en-6-yl] octanoate is C/C=C(/C)C(=O)O[C@H]1C(C)=C2[C@H]([C@@H]1OC(=O)CCCCCCC)[C@@](C)(OC(C)=O)C[C@H](OC(=O)CCC)[C@]13O[C@]1(C)C(=O)O[C@@H]23.
What is the InChIKey of [(1R,2S,4S,5R,6S,7S,10S,13S)-4-acetyloxy-2-butanoyloxy-4,8,13-trimethyl-7-[(Z)-2-methylbut-2-enoyl]oxy-12-oxo-11,14-dioxatetracyclo[8.4.0.01,13.05,9]tetradec-8-en-6-yl] octanoate?
The InChIKey is ASFJLBLUGLMZKI-FSIHEZPISA-N. The full InChI is InChI=1S/C34H48O11/c1-9-12-13-14-15-17-24(37)41-28-26-25(20(5)27(28)42-30(38)19(4)11-3)29-34(33(8,45-34)31(39)43-29)22(40-23(36)16-10-2)18-32(26,7)44-21(6)35/h11,22,26-29H,9-10,12-18H2,1-8H3/b19-11-/t22-,26+,27-,28-,29-,32-,33+,34+/m0/s1.
What are the key properties of [(1R,2S,4S,5R,6S,7S,10S,13S)-4-acetyloxy-2-butanoyloxy-4,8,13-trimethyl-7-[(Z)-2-methylbut-2-enoyl]oxy-12-oxo-11,14-dioxatetracyclo[8.4.0.01,13.05,9]tetradec-8-en-6-yl] octanoate?
[(1R,2S,4S,5R,6S,7S,10S,13S)-4-acetyloxy-2-butanoyloxy-4,8,13-trimethyl-7-[(Z)-2-methylbut-2-enoyl]oxy-12-oxo-11,14-dioxatetracyclo[8.4.0.01,13.05,9]tetradec-8-en-6-yl] octanoate has a molecular weight of 632.75 g/mol, XLogP of 4.97, 13 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,4S,5R,6S,7S,10S,13S)-4-acetyloxy-2-butanoyloxy-4,8,13-trimethyl-7-[(Z)-2-methylbut-2-enoyl]oxy-12-oxo-11,14-dioxatetracyclo[8.4.0.01,13.05,9]tetradec-8-en-6-yl] octanoate is sourced from PubChem (CID 71719413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).