methyl (1R,2R,3S,4S,5S,6S,9S,10R,11R,12S,13S,16R)-2,3,6-trihydroxy-11,12-bis(methoxymethoxy)-16-(2-methoxy-2-oxoethyl)-5,9-dimethyl-14-oxatetracyclo[11.2.1.01,10.04,9]hexadecane-13-carboxylate

C26H42O12 — CID 10816393

IUPACmethyl (1R,2R,3S,4S,5S,6S,9S,10R,11R,12S,13S,16R)-2,3,6-trihydroxy-11,12-bis(methoxymethoxy)-16-(2-methoxy-2-oxoethyl)-5,9-dimethyl-14-oxatetracyclo[11.2.1.01,10.04,9]hexadecane-13-carboxylate
SMILESCOCO[C@@H]1[C@@H]2[C@@]3(C)CC[C@H](O)[C@@H](C)[C@@H]3[C@H](O)[C@H](O)[C@]23CO[C@](C(=O)OC)([C@H]1OCOC)[C@@H]3CC(=O)OC
InChIInChI=1S/C26H42O12/c1-13-14(27)7-8-24(2)17(13)18(29)21(30)25-10-38-26(23(31)35-6,15(25)9-16(28)34-5)22(37-12-33-4)19(20(24)25)36-11-32-3/h13-15,17-22,27,29-30H,7-12H2,1-6H3/t13-,14+,15-,17-,18+,19-,20-,21+,22+,24+,25+,26+/m1/s1
InChIKeyGMQMAOHJNDTMAM-ATMKZDGWSA-N
MW546.61 g/mol
LogP-0.15
Rot. Bonds9

About methyl (1R,2R,3S,4S,5S,6S,9S,10R,11R,12S,13S,16R)-2,3,6-trihydroxy-11,12-bis(methoxymethoxy)-16-(2-methoxy-2-oxoethyl)-5,9-dimethyl-14-oxatetracyclo[11.2.1.01,10.04,9]hexadecane-13-carboxylate

methyl (1R,2R,3S,4S,5S,6S,9S,10R,11R,12S,13S,16R)-2,3,6-trihydroxy-11,12-bis(methoxymethoxy)-16-(2-methoxy-2-oxoethyl)-5,9-dimethyl-14-oxatetracyclo[11.2.1.01,10.04,9]hexadecane-13-carboxylate (PubChem CID 10816393) has the molecular formula C26H42O12 and a molecular weight of 546.61 g/mol. Its IUPAC name is methyl (1R,2R,3S,4S,5S,6S,9S,10R,11R,12S,13S,16R)-2,3,6-trihydroxy-11,12-bis(methoxymethoxy)-16-(2-methoxy-2-oxoethyl)-5,9-dimethyl-14-oxatetracyclo[11.2.1.01,10.04,9]hexadecane-13-carboxylate.

Molecular Properties

Compound Namemethyl (1R,2R,3S,4S,5S,6S,9S,10R,11R,12S,13S,16R)-2,3,6-trihydroxy-11,12-bis(methoxymethoxy)-16-(2-methoxy-2-oxoethyl)-5,9-dimethyl-14-oxatetracyclo[11.2.1.01,10.04,9]hexadecane-13-carboxylate
PubChem CID10816393
Molecular FormulaC26H42O12
Molecular Weight546.61 g/mol
Exact Mass546.27
IUPAC Namemethyl (1R,2R,3S,4S,5S,6S,9S,10R,11R,12S,13S,16R)-2,3,6-trihydroxy-11,12-bis(methoxymethoxy)-16-(2-methoxy-2-oxoethyl)-5,9-dimethyl-14-oxatetracyclo[11.2.1.01,10.04,9]hexadecane-13-carboxylate
SMILESCOCO[C@@H]1[C@@H]2[C@@]3(C)CC[C@H](O)[C@@H](C)[C@@H]3[C@H](O)[C@H](O)[C@]23CO[C@](C(=O)OC)([C@H]1OCOC)[C@@H]3CC(=O)OC
InChIInChI=1S/C26H42O12/c1-13-14(27)7-8-24(2)17(13)18(29)21(30)25-10-38-26(23(31)35-6,15(25)9-16(28)34-5)22(37-12-33-4)19(20(24)25)36-11-32-3/h13-15,17-22,27,29-30H,7-12H2,1-6H3/t13-,14+,15-,17-,18+,19-,20-,21+,22+,24+,25+,26+/m1/s1
InChIKeyGMQMAOHJNDTMAM-ATMKZDGWSA-N
XLogP-0.15
TPSA159.44 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.61
LogP ≤ 5-0.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze methyl (1R,2R,3S,4S,5S,6S,9S,10R,11R,12S,13S,16R)-2,3,6-trihydroxy-11,12-bis(methoxymethoxy)-16-(2-methoxy-2-oxoethyl)-5,9-dimethyl-14-oxatetracyclo[11.2.1.01,10.04,9]hexadecane-13-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (1R,2R,3S,4S,5S,6S,9S,10R,11R,12S,13S,16R)-2,3,6-trihydroxy-11,12-bis(methoxymethoxy)-16-(2-methoxy-2-oxoethyl)-5,9-dimethyl-14-oxatetracyclo[11.2.1.01,10.04,9]hexadecane-13-carboxylate?
The IUPAC name of methyl (1R,2R,3S,4S,5S,6S,9S,10R,11R,12S,13S,16R)-2,3,6-trihydroxy-11,12-bis(methoxymethoxy)-16-(2-methoxy-2-oxoethyl)-5,9-dimethyl-14-oxatetracyclo[11.2.1.01,10.04,9]hexadecane-13-carboxylate (CID 10816393) is methyl (1R,2R,3S,4S,5S,6S,9S,10R,11R,12S,13S,16R)-2,3,6-trihydroxy-11,12-bis(methoxymethoxy)-16-(2-methoxy-2-oxoethyl)-5,9-dimethyl-14-oxatetracyclo[11.2.1.01,10.04,9]hexadecane-13-carboxylate.
What is the SMILES notation for methyl (1R,2R,3S,4S,5S,6S,9S,10R,11R,12S,13S,16R)-2,3,6-trihydroxy-11,12-bis(methoxymethoxy)-16-(2-methoxy-2-oxoethyl)-5,9-dimethyl-14-oxatetracyclo[11.2.1.01,10.04,9]hexadecane-13-carboxylate?
The canonical SMILES for methyl (1R,2R,3S,4S,5S,6S,9S,10R,11R,12S,13S,16R)-2,3,6-trihydroxy-11,12-bis(methoxymethoxy)-16-(2-methoxy-2-oxoethyl)-5,9-dimethyl-14-oxatetracyclo[11.2.1.01,10.04,9]hexadecane-13-carboxylate is COCO[C@@H]1[C@@H]2[C@@]3(C)CC[C@H](O)[C@@H](C)[C@@H]3[C@H](O)[C@H](O)[C@]23CO[C@](C(=O)OC)([C@H]1OCOC)[C@@H]3CC(=O)OC.
What is the InChIKey of methyl (1R,2R,3S,4S,5S,6S,9S,10R,11R,12S,13S,16R)-2,3,6-trihydroxy-11,12-bis(methoxymethoxy)-16-(2-methoxy-2-oxoethyl)-5,9-dimethyl-14-oxatetracyclo[11.2.1.01,10.04,9]hexadecane-13-carboxylate?
The InChIKey is GMQMAOHJNDTMAM-ATMKZDGWSA-N. The full InChI is InChI=1S/C26H42O12/c1-13-14(27)7-8-24(2)17(13)18(29)21(30)25-10-38-26(23(31)35-6,15(25)9-16(28)34-5)22(37-12-33-4)19(20(24)25)36-11-32-3/h13-15,17-22,27,29-30H,7-12H2,1-6H3/t13-,14+,15-,17-,18+,19-,20-,21+,22+,24+,25+,26+/m1/s1.
What are the key properties of methyl (1R,2R,3S,4S,5S,6S,9S,10R,11R,12S,13S,16R)-2,3,6-trihydroxy-11,12-bis(methoxymethoxy)-16-(2-methoxy-2-oxoethyl)-5,9-dimethyl-14-oxatetracyclo[11.2.1.01,10.04,9]hexadecane-13-carboxylate?
methyl (1R,2R,3S,4S,5S,6S,9S,10R,11R,12S,13S,16R)-2,3,6-trihydroxy-11,12-bis(methoxymethoxy)-16-(2-methoxy-2-oxoethyl)-5,9-dimethyl-14-oxatetracyclo[11.2.1.01,10.04,9]hexadecane-13-carboxylate has a molecular weight of 546.61 g/mol, XLogP of -0.15, 9 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,2R,3S,4S,5S,6S,9S,10R,11R,12S,13S,16R)-2,3,6-trihydroxy-11,12-bis(methoxymethoxy)-16-(2-methoxy-2-oxoethyl)-5,9-dimethyl-14-oxatetracyclo[11.2.1.01,10.04,9]hexadecane-13-carboxylate is sourced from PubChem (CID 10816393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).