methyl (2E)-2-[(1R,2S,8S,10S,12R,13S,14S,17S,19R,20S,21R)-21-hydroxy-5,13,20-trimethyl-9-methylidene-4,22-dioxo-3-oxaoctacyclo[14.7.1.02,6.02,14.08,13.010,12.017,19.020,24]tetracosa-5,16(24)-dien-23-ylidene]propanoate

C31H34O6 — CID 127045398

IUPACmethyl (2E)-2-[(1R,2S,8S,10S,12R,13S,14S,17S,19R,20S,21R)-21-hydroxy-5,13,20-trimethyl-9-methylidene-4,22-dioxo-3-oxaoctacyclo[14.7.1.02,6.02,14.08,13.010,12.017,19.020,24]tetracosa-5,16(24)-dien-23-ylidene]propanoate
SMILESC=C1[C@H]2C[C@H]2[C@]2(C)[C@@H]3CC4=C5[C@H](/C(=C(/C)C(=O)OC)C(=O)[C@H](O)[C@@]5(C)[C@@H]5C[C@H]45)[C@@]34OC(=O)C(C)=C4C[C@@H]12
InChIInChI=1S/C31H34O6/c1-11-14-7-19(14)29(4)17(11)10-18-12(2)28(35)37-31(18)21(29)9-16-15-8-20(15)30(5)23(16)24(31)22(25(32)26(30)33)13(3)27(34)36-6/h14-15,17,19-21,24,26,33H,1,7-10H2,2-6H3/b22-13+/t14-,15-,17+,19-,20-,21+,24+,26+,29-,30+,31+/m1/s1
InChIKeyGQSUZVYXPAKHQW-OGSYYRLXSA-N
MW502.61 g/mol
LogP3.85
Rot. Bonds1

About methyl (2E)-2-[(1R,2S,8S,10S,12R,13S,14S,17S,19R,20S,21R)-21-hydroxy-5,13,20-trimethyl-9-methylidene-4,22-dioxo-3-oxaoctacyclo[14.7.1.02,6.02,14.08,13.010,12.017,19.020,24]tetracosa-5,16(24)-dien-23-ylidene]propanoate

methyl (2E)-2-[(1R,2S,8S,10S,12R,13S,14S,17S,19R,20S,21R)-21-hydroxy-5,13,20-trimethyl-9-methylidene-4,22-dioxo-3-oxaoctacyclo[14.7.1.02,6.02,14.08,13.010,12.017,19.020,24]tetracosa-5,16(24)-dien-23-ylidene]propanoate (PubChem CID 127045398) has the molecular formula C31H34O6 and a molecular weight of 502.61 g/mol. Its IUPAC name is methyl (2E)-2-[(1R,2S,8S,10S,12R,13S,14S,17S,19R,20S,21R)-21-hydroxy-5,13,20-trimethyl-9-methylidene-4,22-dioxo-3-oxaoctacyclo[14.7.1.02,6.02,14.08,13.010,12.017,19.020,24]tetracosa-5,16(24)-dien-23-ylidene]propanoate.

Molecular Properties

Compound Namemethyl (2E)-2-[(1R,2S,8S,10S,12R,13S,14S,17S,19R,20S,21R)-21-hydroxy-5,13,20-trimethyl-9-methylidene-4,22-dioxo-3-oxaoctacyclo[14.7.1.02,6.02,14.08,13.010,12.017,19.020,24]tetracosa-5,16(24)-dien-23-ylidene]propanoate
PubChem CID127045398
Molecular FormulaC31H34O6
Molecular Weight502.61 g/mol
Exact Mass502.24
IUPAC Namemethyl (2E)-2-[(1R,2S,8S,10S,12R,13S,14S,17S,19R,20S,21R)-21-hydroxy-5,13,20-trimethyl-9-methylidene-4,22-dioxo-3-oxaoctacyclo[14.7.1.02,6.02,14.08,13.010,12.017,19.020,24]tetracosa-5,16(24)-dien-23-ylidene]propanoate
SMILESC=C1[C@H]2C[C@H]2[C@]2(C)[C@@H]3CC4=C5[C@H](/C(=C(/C)C(=O)OC)C(=O)[C@H](O)[C@@]5(C)[C@@H]5C[C@H]45)[C@@]34OC(=O)C(C)=C4C[C@@H]12
InChIInChI=1S/C31H34O6/c1-11-14-7-19(14)29(4)17(11)10-18-12(2)28(35)37-31(18)21(29)9-16-15-8-20(15)30(5)23(16)24(31)22(25(32)26(30)33)13(3)27(34)36-6/h14-15,17,19-21,24,26,33H,1,7-10H2,2-6H3/b22-13+/t14-,15-,17+,19-,20-,21+,24+,26+,29-,30+,31+/m1/s1
InChIKeyGQSUZVYXPAKHQW-OGSYYRLXSA-N
XLogP3.85
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.61
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl (2E)-2-[(1R,2S,8S,10S,12R,13S,14S,17S,19R,20S,21R)-21-hydroxy-5,13,20-trimethyl-9-methylidene-4,22-dioxo-3-oxaoctacyclo[14.7.1.02,6.02,14.08,13.010,12.017,19.020,24]tetracosa-5,16(24)-dien-23-ylidene]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (2E)-2-[(1R,2S,8S,10S,12R,13S,14S,17S,19R,20S,21R)-21-hydroxy-5,13,20-trimethyl-9-methylidene-4,22-dioxo-3-oxaoctacyclo[14.7.1.02,6.02,14.08,13.010,12.017,19.020,24]tetracosa-5,16(24)-dien-23-ylidene]propanoate?
The IUPAC name of methyl (2E)-2-[(1R,2S,8S,10S,12R,13S,14S,17S,19R,20S,21R)-21-hydroxy-5,13,20-trimethyl-9-methylidene-4,22-dioxo-3-oxaoctacyclo[14.7.1.02,6.02,14.08,13.010,12.017,19.020,24]tetracosa-5,16(24)-dien-23-ylidene]propanoate (CID 127045398) is methyl (2E)-2-[(1R,2S,8S,10S,12R,13S,14S,17S,19R,20S,21R)-21-hydroxy-5,13,20-trimethyl-9-methylidene-4,22-dioxo-3-oxaoctacyclo[14.7.1.02,6.02,14.08,13.010,12.017,19.020,24]tetracosa-5,16(24)-dien-23-ylidene]propanoate.
What is the SMILES notation for methyl (2E)-2-[(1R,2S,8S,10S,12R,13S,14S,17S,19R,20S,21R)-21-hydroxy-5,13,20-trimethyl-9-methylidene-4,22-dioxo-3-oxaoctacyclo[14.7.1.02,6.02,14.08,13.010,12.017,19.020,24]tetracosa-5,16(24)-dien-23-ylidene]propanoate?
The canonical SMILES for methyl (2E)-2-[(1R,2S,8S,10S,12R,13S,14S,17S,19R,20S,21R)-21-hydroxy-5,13,20-trimethyl-9-methylidene-4,22-dioxo-3-oxaoctacyclo[14.7.1.02,6.02,14.08,13.010,12.017,19.020,24]tetracosa-5,16(24)-dien-23-ylidene]propanoate is C=C1[C@H]2C[C@H]2[C@]2(C)[C@@H]3CC4=C5[C@H](/C(=C(/C)C(=O)OC)C(=O)[C@H](O)[C@@]5(C)[C@@H]5C[C@H]45)[C@@]34OC(=O)C(C)=C4C[C@@H]12.
What is the InChIKey of methyl (2E)-2-[(1R,2S,8S,10S,12R,13S,14S,17S,19R,20S,21R)-21-hydroxy-5,13,20-trimethyl-9-methylidene-4,22-dioxo-3-oxaoctacyclo[14.7.1.02,6.02,14.08,13.010,12.017,19.020,24]tetracosa-5,16(24)-dien-23-ylidene]propanoate?
The InChIKey is GQSUZVYXPAKHQW-OGSYYRLXSA-N. The full InChI is InChI=1S/C31H34O6/c1-11-14-7-19(14)29(4)17(11)10-18-12(2)28(35)37-31(18)21(29)9-16-15-8-20(15)30(5)23(16)24(31)22(25(32)26(30)33)13(3)27(34)36-6/h14-15,17,19-21,24,26,33H,1,7-10H2,2-6H3/b22-13+/t14-,15-,17+,19-,20-,21+,24+,26+,29-,30+,31+/m1/s1.
What are the key properties of methyl (2E)-2-[(1R,2S,8S,10S,12R,13S,14S,17S,19R,20S,21R)-21-hydroxy-5,13,20-trimethyl-9-methylidene-4,22-dioxo-3-oxaoctacyclo[14.7.1.02,6.02,14.08,13.010,12.017,19.020,24]tetracosa-5,16(24)-dien-23-ylidene]propanoate?
methyl (2E)-2-[(1R,2S,8S,10S,12R,13S,14S,17S,19R,20S,21R)-21-hydroxy-5,13,20-trimethyl-9-methylidene-4,22-dioxo-3-oxaoctacyclo[14.7.1.02,6.02,14.08,13.010,12.017,19.020,24]tetracosa-5,16(24)-dien-23-ylidene]propanoate has a molecular weight of 502.61 g/mol, XLogP of 3.85, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E)-2-[(1R,2S,8S,10S,12R,13S,14S,17S,19R,20S,21R)-21-hydroxy-5,13,20-trimethyl-9-methylidene-4,22-dioxo-3-oxaoctacyclo[14.7.1.02,6.02,14.08,13.010,12.017,19.020,24]tetracosa-5,16(24)-dien-23-ylidene]propanoate is sourced from PubChem (CID 127045398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).