methyl (2E)-2-[(1R,3S,7S,8E,11R,12S,17R,23S)-12-acetyloxy-11-hydroxy-17-(hydroxymethyl)-10,10-dimethyl-19,28-dioxo-6,18,27,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-13-ylidene]acetate

C33H48O12 — CID 71050788

IUPACmethyl (2E)-2-[(1R,3S,7S,8E,11R,12S,17R,23S)-12-acetyloxy-11-hydroxy-17-(hydroxymethyl)-10,10-dimethyl-19,28-dioxo-6,18,27,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-13-ylidene]acetate
SMILESCOC(=O)/C=C1\CC2C[C@H](CO)OC(=O)CCC[C@@H]3CCC[C@H](C[C@@H]4CCO[C@H](/C=C/C(C)(C)[C@](O)(C2=O)[C@H]1OC(C)=O)O4)O3
InChIInChI=1S/C33H48O12/c1-20(35)42-31-22(17-28(37)40-4)15-21-16-26(19-34)44-27(36)10-6-8-23-7-5-9-24(43-23)18-25-12-14-41-29(45-25)11-13-32(2,3)33(31,39)30(21)38/h11,13,17,21,23-26,29,31,34,39H,5-10,12,14-16,18-19H2,1-4H3/b13-11+,22-17+/t21?,23-,24+,25-,26+,29-,31-,33-/m0/s1
InChIKeyGSYSKKQMTQAYDE-HUHJJTKMSA-N
MW636.73 g/mol
LogP2.86
Rot. Bonds3

About methyl (2E)-2-[(1R,3S,7S,8E,11R,12S,17R,23S)-12-acetyloxy-11-hydroxy-17-(hydroxymethyl)-10,10-dimethyl-19,28-dioxo-6,18,27,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-13-ylidene]acetate

methyl (2E)-2-[(1R,3S,7S,8E,11R,12S,17R,23S)-12-acetyloxy-11-hydroxy-17-(hydroxymethyl)-10,10-dimethyl-19,28-dioxo-6,18,27,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-13-ylidene]acetate (PubChem CID 71050788) has the molecular formula C33H48O12 and a molecular weight of 636.73 g/mol. Its IUPAC name is methyl (2E)-2-[(1R,3S,7S,8E,11R,12S,17R,23S)-12-acetyloxy-11-hydroxy-17-(hydroxymethyl)-10,10-dimethyl-19,28-dioxo-6,18,27,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-13-ylidene]acetate.

Molecular Properties

Compound Namemethyl (2E)-2-[(1R,3S,7S,8E,11R,12S,17R,23S)-12-acetyloxy-11-hydroxy-17-(hydroxymethyl)-10,10-dimethyl-19,28-dioxo-6,18,27,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-13-ylidene]acetate
PubChem CID71050788
Molecular FormulaC33H48O12
Molecular Weight636.73 g/mol
Exact Mass636.31
IUPAC Namemethyl (2E)-2-[(1R,3S,7S,8E,11R,12S,17R,23S)-12-acetyloxy-11-hydroxy-17-(hydroxymethyl)-10,10-dimethyl-19,28-dioxo-6,18,27,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-13-ylidene]acetate
SMILESCOC(=O)/C=C1\CC2C[C@H](CO)OC(=O)CCC[C@@H]3CCC[C@H](C[C@@H]4CCO[C@H](/C=C/C(C)(C)[C@](O)(C2=O)[C@H]1OC(C)=O)O4)O3
InChIInChI=1S/C33H48O12/c1-20(35)42-31-22(17-28(37)40-4)15-21-16-26(19-34)44-27(36)10-6-8-23-7-5-9-24(43-23)18-25-12-14-41-29(45-25)11-13-32(2,3)33(31,39)30(21)38/h11,13,17,21,23-26,29,31,34,39H,5-10,12,14-16,18-19H2,1-4H3/b13-11+,22-17+/t21?,23-,24+,25-,26+,29-,31-,33-/m0/s1
InChIKeyGSYSKKQMTQAYDE-HUHJJTKMSA-N
XLogP2.86
TPSA164.12 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds3
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.73
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

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'}

Analyze methyl (2E)-2-[(1R,3S,7S,8E,11R,12S,17R,23S)-12-acetyloxy-11-hydroxy-17-(hydroxymethyl)-10,10-dimethyl-19,28-dioxo-6,18,27,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-13-ylidene]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (2E)-2-[(1R,3S,7S,8E,11R,12S,17R,23S)-12-acetyloxy-11-hydroxy-17-(hydroxymethyl)-10,10-dimethyl-19,28-dioxo-6,18,27,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-13-ylidene]acetate?
The IUPAC name of methyl (2E)-2-[(1R,3S,7S,8E,11R,12S,17R,23S)-12-acetyloxy-11-hydroxy-17-(hydroxymethyl)-10,10-dimethyl-19,28-dioxo-6,18,27,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-13-ylidene]acetate (CID 71050788) is methyl (2E)-2-[(1R,3S,7S,8E,11R,12S,17R,23S)-12-acetyloxy-11-hydroxy-17-(hydroxymethyl)-10,10-dimethyl-19,28-dioxo-6,18,27,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-13-ylidene]acetate.
What is the SMILES notation for methyl (2E)-2-[(1R,3S,7S,8E,11R,12S,17R,23S)-12-acetyloxy-11-hydroxy-17-(hydroxymethyl)-10,10-dimethyl-19,28-dioxo-6,18,27,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-13-ylidene]acetate?
The canonical SMILES for methyl (2E)-2-[(1R,3S,7S,8E,11R,12S,17R,23S)-12-acetyloxy-11-hydroxy-17-(hydroxymethyl)-10,10-dimethyl-19,28-dioxo-6,18,27,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-13-ylidene]acetate is COC(=O)/C=C1\CC2C[C@H](CO)OC(=O)CCC[C@@H]3CCC[C@H](C[C@@H]4CCO[C@H](/C=C/C(C)(C)[C@](O)(C2=O)[C@H]1OC(C)=O)O4)O3.
What is the InChIKey of methyl (2E)-2-[(1R,3S,7S,8E,11R,12S,17R,23S)-12-acetyloxy-11-hydroxy-17-(hydroxymethyl)-10,10-dimethyl-19,28-dioxo-6,18,27,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-13-ylidene]acetate?
The InChIKey is GSYSKKQMTQAYDE-HUHJJTKMSA-N. The full InChI is InChI=1S/C33H48O12/c1-20(35)42-31-22(17-28(37)40-4)15-21-16-26(19-34)44-27(36)10-6-8-23-7-5-9-24(43-23)18-25-12-14-41-29(45-25)11-13-32(2,3)33(31,39)30(21)38/h11,13,17,21,23-26,29,31,34,39H,5-10,12,14-16,18-19H2,1-4H3/b13-11+,22-17+/t21?,23-,24+,25-,26+,29-,31-,33-/m0/s1.
What are the key properties of methyl (2E)-2-[(1R,3S,7S,8E,11R,12S,17R,23S)-12-acetyloxy-11-hydroxy-17-(hydroxymethyl)-10,10-dimethyl-19,28-dioxo-6,18,27,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-13-ylidene]acetate?
methyl (2E)-2-[(1R,3S,7S,8E,11R,12S,17R,23S)-12-acetyloxy-11-hydroxy-17-(hydroxymethyl)-10,10-dimethyl-19,28-dioxo-6,18,27,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-13-ylidene]acetate has a molecular weight of 636.73 g/mol, XLogP of 2.86, 3 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E)-2-[(1R,3S,7S,8E,11R,12S,17R,23S)-12-acetyloxy-11-hydroxy-17-(hydroxymethyl)-10,10-dimethyl-19,28-dioxo-6,18,27,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-13-ylidene]acetate is sourced from PubChem (CID 71050788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).