methyl (2E)-2-[(1R,3R,7R,11S,12S,15S,17R,21R,23S)-12-acetyloxy-11,21-dihydroxy-17-(hydroxymethyl)-10,10-dimethyl-19-oxo-5-(2-oxohex-5-enyl)-6,18,27,28,29-pentaoxatetracyclo[21.3.1.13,7.111,15]nonacosan-13-ylidene]acetate

C38H58O14 — CID 89193557

IUPACmethyl (2E)-2-[(1R,3R,7R,11S,12S,15S,17R,21R,23S)-12-acetyloxy-11,21-dihydroxy-17-(hydroxymethyl)-10,10-dimethyl-19-oxo-5-(2-oxohex-5-enyl)-6,18,27,28,29-pentaoxatetracyclo[21.3.1.13,7.111,15]nonacosan-13-ylidene]acetate
SMILESC=CCCC(=O)CC1C[C@H]2C[C@H]3CCC[C@@H](C[C@@H](O)CC(=O)O[C@@H](CO)C[C@@H]4C/C(=C\C(=O)OC)[C@H](OC(C)=O)[C@@](O)(O4)C(C)(C)CC[C@@H](O1)O2)O3
InChIInChI=1S/C38H58O14/c1-6-7-9-25(41)16-29-20-30-19-28-11-8-10-27(48-28)17-26(42)18-34(44)49-32(22-39)21-31-14-24(15-33(43)46-5)36(47-23(2)40)38(45,52-31)37(3,4)13-12-35(50-29)51-30/h6,15,26-32,35-36,39,42,45H,1,7-14,16-22H2,2-5H3/b24-15+/t26-,27+,28-,29?,30-,31+,32-,35+,36+,38-/m1/s1
InChIKeySRMIAWXRSOWRDR-VHTRJTIMSA-N
MW738.87 g/mol
LogP3.50
Rot. Bonds8

About methyl (2E)-2-[(1R,3R,7R,11S,12S,15S,17R,21R,23S)-12-acetyloxy-11,21-dihydroxy-17-(hydroxymethyl)-10,10-dimethyl-19-oxo-5-(2-oxohex-5-enyl)-6,18,27,28,29-pentaoxatetracyclo[21.3.1.13,7.111,15]nonacosan-13-ylidene]acetate

methyl (2E)-2-[(1R,3R,7R,11S,12S,15S,17R,21R,23S)-12-acetyloxy-11,21-dihydroxy-17-(hydroxymethyl)-10,10-dimethyl-19-oxo-5-(2-oxohex-5-enyl)-6,18,27,28,29-pentaoxatetracyclo[21.3.1.13,7.111,15]nonacosan-13-ylidene]acetate (PubChem CID 89193557) has the molecular formula C38H58O14 and a molecular weight of 738.87 g/mol. Its IUPAC name is methyl (2E)-2-[(1R,3R,7R,11S,12S,15S,17R,21R,23S)-12-acetyloxy-11,21-dihydroxy-17-(hydroxymethyl)-10,10-dimethyl-19-oxo-5-(2-oxohex-5-enyl)-6,18,27,28,29-pentaoxatetracyclo[21.3.1.13,7.111,15]nonacosan-13-ylidene]acetate.

Molecular Properties

Compound Namemethyl (2E)-2-[(1R,3R,7R,11S,12S,15S,17R,21R,23S)-12-acetyloxy-11,21-dihydroxy-17-(hydroxymethyl)-10,10-dimethyl-19-oxo-5-(2-oxohex-5-enyl)-6,18,27,28,29-pentaoxatetracyclo[21.3.1.13,7.111,15]nonacosan-13-ylidene]acetate
PubChem CID89193557
Molecular FormulaC38H58O14
Molecular Weight738.87 g/mol
Exact Mass738.38
IUPAC Namemethyl (2E)-2-[(1R,3R,7R,11S,12S,15S,17R,21R,23S)-12-acetyloxy-11,21-dihydroxy-17-(hydroxymethyl)-10,10-dimethyl-19-oxo-5-(2-oxohex-5-enyl)-6,18,27,28,29-pentaoxatetracyclo[21.3.1.13,7.111,15]nonacosan-13-ylidene]acetate
SMILESC=CCCC(=O)CC1C[C@H]2C[C@H]3CCC[C@@H](C[C@@H](O)CC(=O)O[C@@H](CO)C[C@@H]4C/C(=C\C(=O)OC)[C@H](OC(C)=O)[C@@](O)(O4)C(C)(C)CC[C@@H](O1)O2)O3
InChIInChI=1S/C38H58O14/c1-6-7-9-25(41)16-29-20-30-19-28-11-8-10-27(48-28)17-26(42)18-34(44)49-32(22-39)21-31-14-24(15-33(43)46-5)36(47-23(2)40)38(45,52-31)37(3,4)13-12-35(50-29)51-30/h6,15,26-32,35-36,39,42,45H,1,7-14,16-22H2,2-5H3/b24-15+/t26-,27+,28-,29?,30-,31+,32-,35+,36+,38-/m1/s1
InChIKeySRMIAWXRSOWRDR-VHTRJTIMSA-N
XLogP3.50
TPSA193.58 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds8
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500738.87
LogP ≤ 53.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

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,3R,7R,11S,12S,15S,17R,21R,23S)-12-acetyloxy-11,21-dihydroxy-17-(hydroxymethyl)-10,10-dimethyl-19-oxo-5-(2-oxohex-5-enyl)-6,18,27,28,29-pentaoxatetracyclo[21.3.1.13,7.111,15]nonacosan-13-ylidene]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (2E)-2-[(1R,3R,7R,11S,12S,15S,17R,21R,23S)-12-acetyloxy-11,21-dihydroxy-17-(hydroxymethyl)-10,10-dimethyl-19-oxo-5-(2-oxohex-5-enyl)-6,18,27,28,29-pentaoxatetracyclo[21.3.1.13,7.111,15]nonacosan-13-ylidene]acetate?
The IUPAC name of methyl (2E)-2-[(1R,3R,7R,11S,12S,15S,17R,21R,23S)-12-acetyloxy-11,21-dihydroxy-17-(hydroxymethyl)-10,10-dimethyl-19-oxo-5-(2-oxohex-5-enyl)-6,18,27,28,29-pentaoxatetracyclo[21.3.1.13,7.111,15]nonacosan-13-ylidene]acetate (CID 89193557) is methyl (2E)-2-[(1R,3R,7R,11S,12S,15S,17R,21R,23S)-12-acetyloxy-11,21-dihydroxy-17-(hydroxymethyl)-10,10-dimethyl-19-oxo-5-(2-oxohex-5-enyl)-6,18,27,28,29-pentaoxatetracyclo[21.3.1.13,7.111,15]nonacosan-13-ylidene]acetate.
What is the SMILES notation for methyl (2E)-2-[(1R,3R,7R,11S,12S,15S,17R,21R,23S)-12-acetyloxy-11,21-dihydroxy-17-(hydroxymethyl)-10,10-dimethyl-19-oxo-5-(2-oxohex-5-enyl)-6,18,27,28,29-pentaoxatetracyclo[21.3.1.13,7.111,15]nonacosan-13-ylidene]acetate?
The canonical SMILES for methyl (2E)-2-[(1R,3R,7R,11S,12S,15S,17R,21R,23S)-12-acetyloxy-11,21-dihydroxy-17-(hydroxymethyl)-10,10-dimethyl-19-oxo-5-(2-oxohex-5-enyl)-6,18,27,28,29-pentaoxatetracyclo[21.3.1.13,7.111,15]nonacosan-13-ylidene]acetate is C=CCCC(=O)CC1C[C@H]2C[C@H]3CCC[C@@H](C[C@@H](O)CC(=O)O[C@@H](CO)C[C@@H]4C/C(=C\C(=O)OC)[C@H](OC(C)=O)[C@@](O)(O4)C(C)(C)CC[C@@H](O1)O2)O3.
What is the InChIKey of methyl (2E)-2-[(1R,3R,7R,11S,12S,15S,17R,21R,23S)-12-acetyloxy-11,21-dihydroxy-17-(hydroxymethyl)-10,10-dimethyl-19-oxo-5-(2-oxohex-5-enyl)-6,18,27,28,29-pentaoxatetracyclo[21.3.1.13,7.111,15]nonacosan-13-ylidene]acetate?
The InChIKey is SRMIAWXRSOWRDR-VHTRJTIMSA-N. The full InChI is InChI=1S/C38H58O14/c1-6-7-9-25(41)16-29-20-30-19-28-11-8-10-27(48-28)17-26(42)18-34(44)49-32(22-39)21-31-14-24(15-33(43)46-5)36(47-23(2)40)38(45,52-31)37(3,4)13-12-35(50-29)51-30/h6,15,26-32,35-36,39,42,45H,1,7-14,16-22H2,2-5H3/b24-15+/t26-,27+,28-,29?,30-,31+,32-,35+,36+,38-/m1/s1.
What are the key properties of methyl (2E)-2-[(1R,3R,7R,11S,12S,15S,17R,21R,23S)-12-acetyloxy-11,21-dihydroxy-17-(hydroxymethyl)-10,10-dimethyl-19-oxo-5-(2-oxohex-5-enyl)-6,18,27,28,29-pentaoxatetracyclo[21.3.1.13,7.111,15]nonacosan-13-ylidene]acetate?
methyl (2E)-2-[(1R,3R,7R,11S,12S,15S,17R,21R,23S)-12-acetyloxy-11,21-dihydroxy-17-(hydroxymethyl)-10,10-dimethyl-19-oxo-5-(2-oxohex-5-enyl)-6,18,27,28,29-pentaoxatetracyclo[21.3.1.13,7.111,15]nonacosan-13-ylidene]acetate has a molecular weight of 738.87 g/mol, XLogP of 3.50, 8 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E)-2-[(1R,3R,7R,11S,12S,15S,17R,21R,23S)-12-acetyloxy-11,21-dihydroxy-17-(hydroxymethyl)-10,10-dimethyl-19-oxo-5-(2-oxohex-5-enyl)-6,18,27,28,29-pentaoxatetracyclo[21.3.1.13,7.111,15]nonacosan-13-ylidene]acetate is sourced from PubChem (CID 89193557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).