[(1R,3R,4R,5R,7S,8S,9R,10E,12S,13S,14S)-9,13-diacetyloxy-3,6,6,10,14-pentamethyl-4-[(E)-2-methylbut-2-enoyl]oxy-2-oxo-16-oxatetracyclo[10.3.1.01,12.05,7]hexadec-10-en-8-yl] 2-methylbutanoate

C34H48O10 — CID 44559781

IUPAC[(1R,3R,4R,5R,7S,8S,9R,10E,12S,13S,14S)-9,13-diacetyloxy-3,6,6,10,14-pentamethyl-4-[(E)-2-methylbut-2-enoyl]oxy-2-oxo-16-oxatetracyclo[10.3.1.01,12.05,7]hexadec-10-en-8-yl] 2-methylbutanoate
SMILESC/C=C(\C)C(=O)O[C@@H]1[C@@H]2[C@H]([C@H](OC(=O)C(C)CC)[C@H](OC(C)=O)/C(C)=C/[C@@]34O[C@@]3(C[C@H](C)[C@@H]4OC(C)=O)C(=O)[C@@H]1C)C2(C)C
InChIInChI=1S/C34H48O10/c1-12-16(3)30(38)42-26-20(7)28(37)33-15-19(6)29(41-22(9)36)34(33,44-33)14-18(5)25(40-21(8)35)27(24-23(26)32(24,10)11)43-31(39)17(4)13-2/h12,14,17,19-20,23-27,29H,13,15H2,1-11H3/b16-12+,18-14+/t17?,19-,20+,23-,24+,25+,26-,27-,29-,33-,34-/m0/s1
InChIKeyOYJIRPDIKPGGLA-JJCNZDQMSA-N
MW616.75 g/mol
LogP4.67
Rot. Bonds7

About [(1R,3R,4R,5R,7S,8S,9R,10E,12S,13S,14S)-9,13-diacetyloxy-3,6,6,10,14-pentamethyl-4-[(E)-2-methylbut-2-enoyl]oxy-2-oxo-16-oxatetracyclo[10.3.1.01,12.05,7]hexadec-10-en-8-yl] 2-methylbutanoate

[(1R,3R,4R,5R,7S,8S,9R,10E,12S,13S,14S)-9,13-diacetyloxy-3,6,6,10,14-pentamethyl-4-[(E)-2-methylbut-2-enoyl]oxy-2-oxo-16-oxatetracyclo[10.3.1.01,12.05,7]hexadec-10-en-8-yl] 2-methylbutanoate (PubChem CID 44559781) has the molecular formula C34H48O10 and a molecular weight of 616.75 g/mol. Its IUPAC name is [(1R,3R,4R,5R,7S,8S,9R,10E,12S,13S,14S)-9,13-diacetyloxy-3,6,6,10,14-pentamethyl-4-[(E)-2-methylbut-2-enoyl]oxy-2-oxo-16-oxatetracyclo[10.3.1.01,12.05,7]hexadec-10-en-8-yl] 2-methylbutanoate.

Molecular Properties

Compound Name[(1R,3R,4R,5R,7S,8S,9R,10E,12S,13S,14S)-9,13-diacetyloxy-3,6,6,10,14-pentamethyl-4-[(E)-2-methylbut-2-enoyl]oxy-2-oxo-16-oxatetracyclo[10.3.1.01,12.05,7]hexadec-10-en-8-yl] 2-methylbutanoate
PubChem CID44559781
Molecular FormulaC34H48O10
Molecular Weight616.75 g/mol
Exact Mass616.32
IUPAC Name[(1R,3R,4R,5R,7S,8S,9R,10E,12S,13S,14S)-9,13-diacetyloxy-3,6,6,10,14-pentamethyl-4-[(E)-2-methylbut-2-enoyl]oxy-2-oxo-16-oxatetracyclo[10.3.1.01,12.05,7]hexadec-10-en-8-yl] 2-methylbutanoate
SMILESC/C=C(\C)C(=O)O[C@@H]1[C@@H]2[C@H]([C@H](OC(=O)C(C)CC)[C@H](OC(C)=O)/C(C)=C/[C@@]34O[C@@]3(C[C@H](C)[C@@H]4OC(C)=O)C(=O)[C@@H]1C)C2(C)C
InChIInChI=1S/C34H48O10/c1-12-16(3)30(38)42-26-20(7)28(37)33-15-19(6)29(41-22(9)36)34(33,44-33)14-18(5)25(40-21(8)35)27(24-23(26)32(24,10)11)43-31(39)17(4)13-2/h12,14,17,19-20,23-27,29H,13,15H2,1-11H3/b16-12+,18-14+/t17?,19-,20+,23-,24+,25+,26-,27-,29-,33-,34-/m0/s1
InChIKeyOYJIRPDIKPGGLA-JJCNZDQMSA-N
XLogP4.67
TPSA134.80 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500616.75
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', '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,3R,4R,5R,7S,8S,9R,10E,12S,13S,14S)-9,13-diacetyloxy-3,6,6,10,14-pentamethyl-4-[(E)-2-methylbut-2-enoyl]oxy-2-oxo-16-oxatetracyclo[10.3.1.01,12.05,7]hexadec-10-en-8-yl] 2-methylbutanoate 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,3R,4R,5R,7S,8S,9R,10E,12S,13S,14S)-9,13-diacetyloxy-3,6,6,10,14-pentamethyl-4-[(E)-2-methylbut-2-enoyl]oxy-2-oxo-16-oxatetracyclo[10.3.1.01,12.05,7]hexadec-10-en-8-yl] 2-methylbutanoate?
The IUPAC name of [(1R,3R,4R,5R,7S,8S,9R,10E,12S,13S,14S)-9,13-diacetyloxy-3,6,6,10,14-pentamethyl-4-[(E)-2-methylbut-2-enoyl]oxy-2-oxo-16-oxatetracyclo[10.3.1.01,12.05,7]hexadec-10-en-8-yl] 2-methylbutanoate (CID 44559781) is [(1R,3R,4R,5R,7S,8S,9R,10E,12S,13S,14S)-9,13-diacetyloxy-3,6,6,10,14-pentamethyl-4-[(E)-2-methylbut-2-enoyl]oxy-2-oxo-16-oxatetracyclo[10.3.1.01,12.05,7]hexadec-10-en-8-yl] 2-methylbutanoate.
What is the SMILES notation for [(1R,3R,4R,5R,7S,8S,9R,10E,12S,13S,14S)-9,13-diacetyloxy-3,6,6,10,14-pentamethyl-4-[(E)-2-methylbut-2-enoyl]oxy-2-oxo-16-oxatetracyclo[10.3.1.01,12.05,7]hexadec-10-en-8-yl] 2-methylbutanoate?
The canonical SMILES for [(1R,3R,4R,5R,7S,8S,9R,10E,12S,13S,14S)-9,13-diacetyloxy-3,6,6,10,14-pentamethyl-4-[(E)-2-methylbut-2-enoyl]oxy-2-oxo-16-oxatetracyclo[10.3.1.01,12.05,7]hexadec-10-en-8-yl] 2-methylbutanoate is C/C=C(\C)C(=O)O[C@@H]1[C@@H]2[C@H]([C@H](OC(=O)C(C)CC)[C@H](OC(C)=O)/C(C)=C/[C@@]34O[C@@]3(C[C@H](C)[C@@H]4OC(C)=O)C(=O)[C@@H]1C)C2(C)C.
What is the InChIKey of [(1R,3R,4R,5R,7S,8S,9R,10E,12S,13S,14S)-9,13-diacetyloxy-3,6,6,10,14-pentamethyl-4-[(E)-2-methylbut-2-enoyl]oxy-2-oxo-16-oxatetracyclo[10.3.1.01,12.05,7]hexadec-10-en-8-yl] 2-methylbutanoate?
The InChIKey is OYJIRPDIKPGGLA-JJCNZDQMSA-N. The full InChI is InChI=1S/C34H48O10/c1-12-16(3)30(38)42-26-20(7)28(37)33-15-19(6)29(41-22(9)36)34(33,44-33)14-18(5)25(40-21(8)35)27(24-23(26)32(24,10)11)43-31(39)17(4)13-2/h12,14,17,19-20,23-27,29H,13,15H2,1-11H3/b16-12+,18-14+/t17?,19-,20+,23-,24+,25+,26-,27-,29-,33-,34-/m0/s1.
What are the key properties of [(1R,3R,4R,5R,7S,8S,9R,10E,12S,13S,14S)-9,13-diacetyloxy-3,6,6,10,14-pentamethyl-4-[(E)-2-methylbut-2-enoyl]oxy-2-oxo-16-oxatetracyclo[10.3.1.01,12.05,7]hexadec-10-en-8-yl] 2-methylbutanoate?
[(1R,3R,4R,5R,7S,8S,9R,10E,12S,13S,14S)-9,13-diacetyloxy-3,6,6,10,14-pentamethyl-4-[(E)-2-methylbut-2-enoyl]oxy-2-oxo-16-oxatetracyclo[10.3.1.01,12.05,7]hexadec-10-en-8-yl] 2-methylbutanoate has a molecular weight of 616.75 g/mol, XLogP of 4.67, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3R,4R,5R,7S,8S,9R,10E,12S,13S,14S)-9,13-diacetyloxy-3,6,6,10,14-pentamethyl-4-[(E)-2-methylbut-2-enoyl]oxy-2-oxo-16-oxatetracyclo[10.3.1.01,12.05,7]hexadec-10-en-8-yl] 2-methylbutanoate is sourced from PubChem (CID 44559781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).