[(1R,2R,3R,4S,5R,7R,8S,9S,10R,12Z,14R,17S)-2,7,9,10-tetraacetyloxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadec-12-en-5-yl] 3-methylbutanoate

C33H46O13 — CID 163085501

IUPAC[(1R,2R,3R,4S,5R,7R,8S,9S,10R,12Z,14R,17S)-2,7,9,10-tetraacetyloxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadec-12-en-5-yl] 3-methylbutanoate
SMILESCC(=O)O[C@@H]1[C@H](OC(C)=O)C/C(C)=C\[C@H]2OC(=O)[C@@]3(C)O[C@@]23[C@H](OC(C)=O)[C@@H]2[C@H](C)[C@H](OC(=O)CC(C)C)C[C@@H](OC(C)=O)[C@]21C
InChIInChI=1S/C33H46O13/c1-15(2)11-26(38)44-22-14-24(41-19(6)35)31(9)27(17(22)4)29(43-21(8)37)33-25(45-30(39)32(33,10)46-33)13-16(3)12-23(40-18(5)34)28(31)42-20(7)36/h13,15,17,22-25,27-29H,11-12,14H2,1-10H3/b16-13-/t17-,22-,23-,24-,25-,27+,28-,29-,31-,32-,33-/m1/s1
InChIKeyHAZRLQZWMFCPHO-DFWPAWKFSA-N
MW650.72 g/mol
LogP3.14
Rot. Bonds7

About [(1R,2R,3R,4S,5R,7R,8S,9S,10R,12Z,14R,17S)-2,7,9,10-tetraacetyloxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadec-12-en-5-yl] 3-methylbutanoate

[(1R,2R,3R,4S,5R,7R,8S,9S,10R,12Z,14R,17S)-2,7,9,10-tetraacetyloxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadec-12-en-5-yl] 3-methylbutanoate (PubChem CID 163085501) has the molecular formula C33H46O13 and a molecular weight of 650.72 g/mol. Its IUPAC name is [(1R,2R,3R,4S,5R,7R,8S,9S,10R,12Z,14R,17S)-2,7,9,10-tetraacetyloxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadec-12-en-5-yl] 3-methylbutanoate.

Molecular Properties

Compound Name[(1R,2R,3R,4S,5R,7R,8S,9S,10R,12Z,14R,17S)-2,7,9,10-tetraacetyloxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadec-12-en-5-yl] 3-methylbutanoate
PubChem CID163085501
Molecular FormulaC33H46O13
Molecular Weight650.72 g/mol
Exact Mass650.29
IUPAC Name[(1R,2R,3R,4S,5R,7R,8S,9S,10R,12Z,14R,17S)-2,7,9,10-tetraacetyloxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadec-12-en-5-yl] 3-methylbutanoate
SMILESCC(=O)O[C@@H]1[C@H](OC(C)=O)C/C(C)=C\[C@H]2OC(=O)[C@@]3(C)O[C@@]23[C@H](OC(C)=O)[C@@H]2[C@H](C)[C@H](OC(=O)CC(C)C)C[C@@H](OC(C)=O)[C@]21C
InChIInChI=1S/C33H46O13/c1-15(2)11-26(38)44-22-14-24(41-19(6)35)31(9)27(17(22)4)29(43-21(8)37)33-25(45-30(39)32(33,10)46-33)13-16(3)12-23(40-18(5)34)28(31)42-20(7)36/h13,15,17,22-25,27-29H,11-12,14H2,1-10H3/b16-13-/t17-,22-,23-,24-,25-,27+,28-,29-,31-,32-,33-/m1/s1
InChIKeyHAZRLQZWMFCPHO-DFWPAWKFSA-N
XLogP3.14
TPSA170.33 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.72
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

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 [(1R,2R,3R,4S,5R,7R,8S,9S,10R,12Z,14R,17S)-2,7,9,10-tetraacetyloxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadec-12-en-5-yl] 3-methylbutanoate with MolForge

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Related Compounds

[(1S,2S,3S,4R,5S,7S,8R,9S,10S,12Z,14S,17R)-2,5,7,9-tetraacetyloxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadec-12-en-10-yl] butanoate
CID 162899881
[(1S,2R,3S,4R,5S,7S,8R,9S,10S,12Z,14S,17R)-2,7,9-triacetyloxy-5-hydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadec-12-en-10-yl] butanoate
CID 10817289
[(1S,2S,3S,4R,5S,7S,8S,9R,12Z,14S,17R)-2,5,7-triacetyloxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadec-12-en-9-yl] acetate
CID 162873885
[(1S,2S,3S,4R,5S,7S,8S,9R,10S,12Z,14S,17R)-2,10-diacetyloxy-5,9-dihydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadec-12-en-7-yl] acetate
CID 162922486
[(1S,2S,3S,4R,5S,7S,8R,9R,10S,12Z,14S,17S)-2,9-diacetyloxy-5,10-dihydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadec-12-en-7-yl] acetate
CID 46830146
[(1R,2R,3S,4R,5S,7S,8S,9R,12Z,14S,17R)-7,9-diacetyloxy-2-hydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadec-12-en-5-yl] propanoate
CID 163041568
[(1S,2R,3S,4R,5S,7S,8S,9R,10S,12Z,14S,17R)-10-acetyloxy-2,5,9-trihydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadec-12-en-7-yl] acetate
CID 22829113
[(1S,2S,3S,4R,5S,7S,8R,9S,10E,12Z,14S,17R)-2,9-diacetyloxy-5-hydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadeca-10,12-dien-7-yl] acetate
CID 162852069
[(1S,2S,3S,7S,8S,9R,10R,12Z,14S,17R)-2,10-diacetyloxy-9-hydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadeca-4,12-dien-7-yl] acetate
CID 11477661
(2,7-diacetyloxy-4,8,12,17-tetramethyl-16-oxo-9-propanoyloxy-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadeca-4,12-dien-10-yl) butanoate
CID 73003066
[(1R,2R,3S,4R,5S,7S,8S,9S,12Z,14S,17S)-2,5,9-trihydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadec-12-en-7-yl] acetate
CID 20704696
[(1S,2R,3S,5R,8S,9Z,12R,13R,14R,15R,16S,17S,19R)-2,13,15-triacetyloxy-16-hydroxy-5,10,14,19-tetramethyl-6-oxo-4,7,18-trioxapentacyclo[12.5.0.03,5.03,8.017,19]nonadec-9-en-12-yl] butanoate
CID 44584463

Frequently Asked Questions

What is the IUPAC name of [(1R,2R,3R,4S,5R,7R,8S,9S,10R,12Z,14R,17S)-2,7,9,10-tetraacetyloxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadec-12-en-5-yl] 3-methylbutanoate?
The IUPAC name of [(1R,2R,3R,4S,5R,7R,8S,9S,10R,12Z,14R,17S)-2,7,9,10-tetraacetyloxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadec-12-en-5-yl] 3-methylbutanoate (CID 163085501) is [(1R,2R,3R,4S,5R,7R,8S,9S,10R,12Z,14R,17S)-2,7,9,10-tetraacetyloxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadec-12-en-5-yl] 3-methylbutanoate.
What is the SMILES notation for [(1R,2R,3R,4S,5R,7R,8S,9S,10R,12Z,14R,17S)-2,7,9,10-tetraacetyloxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadec-12-en-5-yl] 3-methylbutanoate?
The canonical SMILES for [(1R,2R,3R,4S,5R,7R,8S,9S,10R,12Z,14R,17S)-2,7,9,10-tetraacetyloxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadec-12-en-5-yl] 3-methylbutanoate is CC(=O)O[C@@H]1[C@H](OC(C)=O)C/C(C)=C\[C@H]2OC(=O)[C@@]3(C)O[C@@]23[C@H](OC(C)=O)[C@@H]2[C@H](C)[C@H](OC(=O)CC(C)C)C[C@@H](OC(C)=O)[C@]21C.
What is the InChIKey of [(1R,2R,3R,4S,5R,7R,8S,9S,10R,12Z,14R,17S)-2,7,9,10-tetraacetyloxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadec-12-en-5-yl] 3-methylbutanoate?
The InChIKey is HAZRLQZWMFCPHO-DFWPAWKFSA-N. The full InChI is InChI=1S/C33H46O13/c1-15(2)11-26(38)44-22-14-24(41-19(6)35)31(9)27(17(22)4)29(43-21(8)37)33-25(45-30(39)32(33,10)46-33)13-16(3)12-23(40-18(5)34)28(31)42-20(7)36/h13,15,17,22-25,27-29H,11-12,14H2,1-10H3/b16-13-/t17-,22-,23-,24-,25-,27+,28-,29-,31-,32-,33-/m1/s1.
What are the key properties of [(1R,2R,3R,4S,5R,7R,8S,9S,10R,12Z,14R,17S)-2,7,9,10-tetraacetyloxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadec-12-en-5-yl] 3-methylbutanoate?
[(1R,2R,3R,4S,5R,7R,8S,9S,10R,12Z,14R,17S)-2,7,9,10-tetraacetyloxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadec-12-en-5-yl] 3-methylbutanoate has a molecular weight of 650.72 g/mol, XLogP of 3.14, 7 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,3R,4S,5R,7R,8S,9S,10R,12Z,14R,17S)-2,7,9,10-tetraacetyloxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadec-12-en-5-yl] 3-methylbutanoate is sourced from PubChem (CID 163085501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).