methyl (11S)-11-[[(3aR,4R,6S,7S,7aR)-2,2,6-trimethyl-7-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]hexadecanoate

C32H58O11 — CID 11801979

IUPACmethyl (11S)-11-[[(3aR,4R,6S,7S,7aR)-2,2,6-trimethyl-7-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]hexadecanoate
SMILESCCCCC[C@@H](CCCCCCCCCC(=O)OC)O[C@@H]1O[C@@H](C)[C@H](O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)[C@H]2OC(C)(C)O[C@@H]12
InChIInChI=1S/C32H58O11/c1-7-8-14-17-22(18-15-12-10-9-11-13-16-19-23(33)37-6)40-31-29-28(42-32(4,5)43-29)27(21(3)39-31)41-30-26(36)25(35)24(34)20(2)38-30/h20-22,24-31,34-36H,7-19H2,1-6H3/t20-,21-,22-,24-,25+,26+,27-,28+,29+,30-,31-/m0/s1
InChIKeySANPJPZIMAOHHZ-YEXUKINMSA-N
MW618.81 g/mol
LogP4.11
Rot. Bonds18

About methyl (11S)-11-[[(3aR,4R,6S,7S,7aR)-2,2,6-trimethyl-7-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]hexadecanoate

methyl (11S)-11-[[(3aR,4R,6S,7S,7aR)-2,2,6-trimethyl-7-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]hexadecanoate (PubChem CID 11801979) has the molecular formula C32H58O11 and a molecular weight of 618.81 g/mol. Its IUPAC name is methyl (11S)-11-[[(3aR,4R,6S,7S,7aR)-2,2,6-trimethyl-7-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]hexadecanoate.

Molecular Properties

Compound Namemethyl (11S)-11-[[(3aR,4R,6S,7S,7aR)-2,2,6-trimethyl-7-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]hexadecanoate
PubChem CID11801979
Molecular FormulaC32H58O11
Molecular Weight618.81 g/mol
Exact Mass618.40
IUPAC Namemethyl (11S)-11-[[(3aR,4R,6S,7S,7aR)-2,2,6-trimethyl-7-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]hexadecanoate
SMILESCCCCC[C@@H](CCCCCCCCCC(=O)OC)O[C@@H]1O[C@@H](C)[C@H](O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)[C@H]2OC(C)(C)O[C@@H]12
InChIInChI=1S/C32H58O11/c1-7-8-14-17-22(18-15-12-10-9-11-13-16-19-23(33)37-6)40-31-29-28(42-32(4,5)43-29)27(21(3)39-31)41-30-26(36)25(35)24(34)20(2)38-30/h20-22,24-31,34-36H,7-19H2,1-6H3/t20-,21-,22-,24-,25+,26+,27-,28+,29+,30-,31-/m0/s1
InChIKeySANPJPZIMAOHHZ-YEXUKINMSA-N
XLogP4.11
TPSA142.37 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds18
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.81
LogP ≤ 54.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze methyl (11S)-11-[[(3aR,4R,6S,7S,7aR)-2,2,6-trimethyl-7-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]hexadecanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (11S)-11-[[(3aR,4R,6S,7S,7aR)-2,2,6-trimethyl-7-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]hexadecanoate?
The IUPAC name of methyl (11S)-11-[[(3aR,4R,6S,7S,7aR)-2,2,6-trimethyl-7-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]hexadecanoate (CID 11801979) is methyl (11S)-11-[[(3aR,4R,6S,7S,7aR)-2,2,6-trimethyl-7-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]hexadecanoate.
What is the SMILES notation for methyl (11S)-11-[[(3aR,4R,6S,7S,7aR)-2,2,6-trimethyl-7-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]hexadecanoate?
The canonical SMILES for methyl (11S)-11-[[(3aR,4R,6S,7S,7aR)-2,2,6-trimethyl-7-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]hexadecanoate is CCCCC[C@@H](CCCCCCCCCC(=O)OC)O[C@@H]1O[C@@H](C)[C@H](O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)[C@H]2OC(C)(C)O[C@@H]12.
What is the InChIKey of methyl (11S)-11-[[(3aR,4R,6S,7S,7aR)-2,2,6-trimethyl-7-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]hexadecanoate?
The InChIKey is SANPJPZIMAOHHZ-YEXUKINMSA-N. The full InChI is InChI=1S/C32H58O11/c1-7-8-14-17-22(18-15-12-10-9-11-13-16-19-23(33)37-6)40-31-29-28(42-32(4,5)43-29)27(21(3)39-31)41-30-26(36)25(35)24(34)20(2)38-30/h20-22,24-31,34-36H,7-19H2,1-6H3/t20-,21-,22-,24-,25+,26+,27-,28+,29+,30-,31-/m0/s1.
What are the key properties of methyl (11S)-11-[[(3aR,4R,6S,7S,7aR)-2,2,6-trimethyl-7-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]hexadecanoate?
methyl (11S)-11-[[(3aR,4R,6S,7S,7aR)-2,2,6-trimethyl-7-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]hexadecanoate has a molecular weight of 618.81 g/mol, XLogP of 4.11, 18 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (11S)-11-[[(3aR,4R,6S,7S,7aR)-2,2,6-trimethyl-7-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]hexadecanoate is sourced from PubChem (CID 11801979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).