methyl (1R,2S,3R,6R,8R,13S,14R,15R,16S,17S)-10-[2-(tert-butylamino)-2-oxoethoxy]-15,16-dihydroxy-9,13-dimethyl-3-(3-methylbut-2-enoyloxy)-4,11-dioxo-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-ene-17-carboxylate

C32H43NO12 — CID 162651455

IUPACmethyl (1R,2S,3R,6R,8R,13S,14R,15R,16S,17S)-10-[2-(tert-butylamino)-2-oxoethoxy]-15,16-dihydroxy-9,13-dimethyl-3-(3-methylbut-2-enoyloxy)-4,11-dioxo-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-ene-17-carboxylate
SMILESCOC(=O)[C@@]12OC[C@]34[C@H]([C@@H](O)[C@@H]1O)[C@@]1(C)CC(=O)C(OCC(=O)NC(C)(C)C)=C(C)[C@@H]1C[C@H]3OC(=O)[C@H](OC(=O)C=C(C)C)[C@@H]24
InChIInChI=1S/C32H43NO12/c1-14(2)9-20(36)45-23-25-31-13-43-32(25,28(40)41-8)26(38)21(37)24(31)30(7)11-17(34)22(42-12-19(35)33-29(4,5)6)15(3)16(30)10-18(31)44-27(23)39/h9,16,18,21,23-26,37-38H,10-13H2,1-8H3,(H,33,35)/t16-,18+,21+,23+,24+,25+,26-,30-,31+,32-/m0/s1
InChIKeyGMMMCQLRWXKBLM-OZFAKSSHSA-N
MW633.69 g/mol
LogP0.89
Rot. Bonds6

About methyl (1R,2S,3R,6R,8R,13S,14R,15R,16S,17S)-10-[2-(tert-butylamino)-2-oxoethoxy]-15,16-dihydroxy-9,13-dimethyl-3-(3-methylbut-2-enoyloxy)-4,11-dioxo-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-ene-17-carboxylate

methyl (1R,2S,3R,6R,8R,13S,14R,15R,16S,17S)-10-[2-(tert-butylamino)-2-oxoethoxy]-15,16-dihydroxy-9,13-dimethyl-3-(3-methylbut-2-enoyloxy)-4,11-dioxo-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-ene-17-carboxylate (PubChem CID 162651455) has the molecular formula C32H43NO12 and a molecular weight of 633.69 g/mol. Its IUPAC name is methyl (1R,2S,3R,6R,8R,13S,14R,15R,16S,17S)-10-[2-(tert-butylamino)-2-oxoethoxy]-15,16-dihydroxy-9,13-dimethyl-3-(3-methylbut-2-enoyloxy)-4,11-dioxo-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-ene-17-carboxylate.

Molecular Properties

Compound Namemethyl (1R,2S,3R,6R,8R,13S,14R,15R,16S,17S)-10-[2-(tert-butylamino)-2-oxoethoxy]-15,16-dihydroxy-9,13-dimethyl-3-(3-methylbut-2-enoyloxy)-4,11-dioxo-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-ene-17-carboxylate
PubChem CID162651455
Molecular FormulaC32H43NO12
Molecular Weight633.69 g/mol
Exact Mass633.28
IUPAC Namemethyl (1R,2S,3R,6R,8R,13S,14R,15R,16S,17S)-10-[2-(tert-butylamino)-2-oxoethoxy]-15,16-dihydroxy-9,13-dimethyl-3-(3-methylbut-2-enoyloxy)-4,11-dioxo-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-ene-17-carboxylate
SMILESCOC(=O)[C@@]12OC[C@]34[C@H]([C@@H](O)[C@@H]1O)[C@@]1(C)CC(=O)C(OCC(=O)NC(C)(C)C)=C(C)[C@@H]1C[C@H]3OC(=O)[C@H](OC(=O)C=C(C)C)[C@@H]24
InChIInChI=1S/C32H43NO12/c1-14(2)9-20(36)45-23-25-31-13-43-32(25,28(40)41-8)26(38)21(37)24(31)30(7)11-17(34)22(42-12-19(35)33-29(4,5)6)15(3)16(30)10-18(31)44-27(23)39/h9,16,18,21,23-26,37-38H,10-13H2,1-8H3,(H,33,35)/t16-,18+,21+,23+,24+,25+,26-,30-,31+,32-/m0/s1
InChIKeyGMMMCQLRWXKBLM-OZFAKSSHSA-N
XLogP0.89
TPSA183.99 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.69
LogP ≤ 50.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl (1R,2S,3R,6R,8R,13S,14R,15R,16S,17S)-10-[2-(tert-butylamino)-2-oxoethoxy]-15,16-dihydroxy-9,13-dimethyl-3-(3-methylbut-2-enoyloxy)-4,11-dioxo-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-ene-17-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (1R,2S,3R,6R,8R,13S,14R,15R,16S,17S)-10-[2-(tert-butylamino)-2-oxoethoxy]-15,16-dihydroxy-9,13-dimethyl-3-(3-methylbut-2-enoyloxy)-4,11-dioxo-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-ene-17-carboxylate?
The IUPAC name of methyl (1R,2S,3R,6R,8R,13S,14R,15R,16S,17S)-10-[2-(tert-butylamino)-2-oxoethoxy]-15,16-dihydroxy-9,13-dimethyl-3-(3-methylbut-2-enoyloxy)-4,11-dioxo-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-ene-17-carboxylate (CID 162651455) is methyl (1R,2S,3R,6R,8R,13S,14R,15R,16S,17S)-10-[2-(tert-butylamino)-2-oxoethoxy]-15,16-dihydroxy-9,13-dimethyl-3-(3-methylbut-2-enoyloxy)-4,11-dioxo-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-ene-17-carboxylate.
What is the SMILES notation for methyl (1R,2S,3R,6R,8R,13S,14R,15R,16S,17S)-10-[2-(tert-butylamino)-2-oxoethoxy]-15,16-dihydroxy-9,13-dimethyl-3-(3-methylbut-2-enoyloxy)-4,11-dioxo-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-ene-17-carboxylate?
The canonical SMILES for methyl (1R,2S,3R,6R,8R,13S,14R,15R,16S,17S)-10-[2-(tert-butylamino)-2-oxoethoxy]-15,16-dihydroxy-9,13-dimethyl-3-(3-methylbut-2-enoyloxy)-4,11-dioxo-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-ene-17-carboxylate is COC(=O)[C@@]12OC[C@]34[C@H]([C@@H](O)[C@@H]1O)[C@@]1(C)CC(=O)C(OCC(=O)NC(C)(C)C)=C(C)[C@@H]1C[C@H]3OC(=O)[C@H](OC(=O)C=C(C)C)[C@@H]24.
What is the InChIKey of methyl (1R,2S,3R,6R,8R,13S,14R,15R,16S,17S)-10-[2-(tert-butylamino)-2-oxoethoxy]-15,16-dihydroxy-9,13-dimethyl-3-(3-methylbut-2-enoyloxy)-4,11-dioxo-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-ene-17-carboxylate?
The InChIKey is GMMMCQLRWXKBLM-OZFAKSSHSA-N. The full InChI is InChI=1S/C32H43NO12/c1-14(2)9-20(36)45-23-25-31-13-43-32(25,28(40)41-8)26(38)21(37)24(31)30(7)11-17(34)22(42-12-19(35)33-29(4,5)6)15(3)16(30)10-18(31)44-27(23)39/h9,16,18,21,23-26,37-38H,10-13H2,1-8H3,(H,33,35)/t16-,18+,21+,23+,24+,25+,26-,30-,31+,32-/m0/s1.
What are the key properties of methyl (1R,2S,3R,6R,8R,13S,14R,15R,16S,17S)-10-[2-(tert-butylamino)-2-oxoethoxy]-15,16-dihydroxy-9,13-dimethyl-3-(3-methylbut-2-enoyloxy)-4,11-dioxo-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-ene-17-carboxylate?
methyl (1R,2S,3R,6R,8R,13S,14R,15R,16S,17S)-10-[2-(tert-butylamino)-2-oxoethoxy]-15,16-dihydroxy-9,13-dimethyl-3-(3-methylbut-2-enoyloxy)-4,11-dioxo-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-ene-17-carboxylate has a molecular weight of 633.69 g/mol, XLogP of 0.89, 6 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,2S,3R,6R,8R,13S,14R,15R,16S,17S)-10-[2-(tert-butylamino)-2-oxoethoxy]-15,16-dihydroxy-9,13-dimethyl-3-(3-methylbut-2-enoyloxy)-4,11-dioxo-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-ene-17-carboxylate is sourced from PubChem (CID 162651455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).