3-[(1S,5S,6S,8S,10R,13S,14S)-8-acetyloxy-5,10,14-trimethyl-3-oxo-14-(3-oxopentyl)-6-prop-1-en-2-yl-15-oxatetracyclo[8.6.0.01,13.04,9]hexadec-4(9)-en-5-yl]propanoic acid

C31H44O7 — CID 139588209

IUPAC3-[(1S,5S,6S,8S,10R,13S,14S)-8-acetyloxy-5,10,14-trimethyl-3-oxo-14-(3-oxopentyl)-6-prop-1-en-2-yl-15-oxatetracyclo[8.6.0.01,13.04,9]hexadec-4(9)-en-5-yl]propanoic acid
SMILESC=C(C)[C@@H]1C[C@H](OC(C)=O)C2=C(C(=O)C[C@]34CO[C@@](C)(CCC(=O)CC)[C@H]3CC[C@@]24C)[C@@]1(C)CCC(=O)O
InChIInChI=1S/C31H44O7/c1-8-20(33)9-14-30(7)24-10-13-29(6)27-23(38-19(4)32)15-21(18(2)3)28(5,12-11-25(35)36)26(27)22(34)16-31(24,29)17-37-30/h21,23-24H,2,8-17H2,1,3-7H3,(H,35,36)/t21-,23-,24+,28-,29-,30-,31-/m0/s1
InChIKeyDCXSLOVKLLXMQB-KZSFNMNISA-N
MW528.69 g/mol
LogP5.61
Rot. Bonds9

About 3-[(1S,5S,6S,8S,10R,13S,14S)-8-acetyloxy-5,10,14-trimethyl-3-oxo-14-(3-oxopentyl)-6-prop-1-en-2-yl-15-oxatetracyclo[8.6.0.01,13.04,9]hexadec-4(9)-en-5-yl]propanoic acid

3-[(1S,5S,6S,8S,10R,13S,14S)-8-acetyloxy-5,10,14-trimethyl-3-oxo-14-(3-oxopentyl)-6-prop-1-en-2-yl-15-oxatetracyclo[8.6.0.01,13.04,9]hexadec-4(9)-en-5-yl]propanoic acid (PubChem CID 139588209) has the molecular formula C31H44O7 and a molecular weight of 528.69 g/mol. Its IUPAC name is 3-[(1S,5S,6S,8S,10R,13S,14S)-8-acetyloxy-5,10,14-trimethyl-3-oxo-14-(3-oxopentyl)-6-prop-1-en-2-yl-15-oxatetracyclo[8.6.0.01,13.04,9]hexadec-4(9)-en-5-yl]propanoic acid.

Molecular Properties

Compound Name3-[(1S,5S,6S,8S,10R,13S,14S)-8-acetyloxy-5,10,14-trimethyl-3-oxo-14-(3-oxopentyl)-6-prop-1-en-2-yl-15-oxatetracyclo[8.6.0.01,13.04,9]hexadec-4(9)-en-5-yl]propanoic acid
PubChem CID139588209
Molecular FormulaC31H44O7
Molecular Weight528.69 g/mol
Exact Mass528.31
IUPAC Name3-[(1S,5S,6S,8S,10R,13S,14S)-8-acetyloxy-5,10,14-trimethyl-3-oxo-14-(3-oxopentyl)-6-prop-1-en-2-yl-15-oxatetracyclo[8.6.0.01,13.04,9]hexadec-4(9)-en-5-yl]propanoic acid
SMILESC=C(C)[C@@H]1C[C@H](OC(C)=O)C2=C(C(=O)C[C@]34CO[C@@](C)(CCC(=O)CC)[C@H]3CC[C@@]24C)[C@@]1(C)CCC(=O)O
InChIInChI=1S/C31H44O7/c1-8-20(33)9-14-30(7)24-10-13-29(6)27-23(38-19(4)32)15-21(18(2)3)28(5,12-11-25(35)36)26(27)22(34)16-31(24,29)17-37-30/h21,23-24H,2,8-17H2,1,3-7H3,(H,35,36)/t21-,23-,24+,28-,29-,30-,31-/m0/s1
InChIKeyDCXSLOVKLLXMQB-KZSFNMNISA-N
XLogP5.61
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.69
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-[(1S,5S,6S,8S,10R,13S,14S)-8-acetyloxy-5,10,14-trimethyl-3-oxo-14-(3-oxopentyl)-6-prop-1-en-2-yl-15-oxatetracyclo[8.6.0.01,13.04,9]hexadec-4(9)-en-5-yl]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[(1S,5S,6S,8S,10R,13S,14S)-8-acetyloxy-5,10,14-trimethyl-3-oxo-14-(3-oxopentyl)-6-prop-1-en-2-yl-15-oxatetracyclo[8.6.0.01,13.04,9]hexadec-4(9)-en-5-yl]propanoic acid?
The IUPAC name of 3-[(1S,5S,6S,8S,10R,13S,14S)-8-acetyloxy-5,10,14-trimethyl-3-oxo-14-(3-oxopentyl)-6-prop-1-en-2-yl-15-oxatetracyclo[8.6.0.01,13.04,9]hexadec-4(9)-en-5-yl]propanoic acid (CID 139588209) is 3-[(1S,5S,6S,8S,10R,13S,14S)-8-acetyloxy-5,10,14-trimethyl-3-oxo-14-(3-oxopentyl)-6-prop-1-en-2-yl-15-oxatetracyclo[8.6.0.01,13.04,9]hexadec-4(9)-en-5-yl]propanoic acid.
What is the SMILES notation for 3-[(1S,5S,6S,8S,10R,13S,14S)-8-acetyloxy-5,10,14-trimethyl-3-oxo-14-(3-oxopentyl)-6-prop-1-en-2-yl-15-oxatetracyclo[8.6.0.01,13.04,9]hexadec-4(9)-en-5-yl]propanoic acid?
The canonical SMILES for 3-[(1S,5S,6S,8S,10R,13S,14S)-8-acetyloxy-5,10,14-trimethyl-3-oxo-14-(3-oxopentyl)-6-prop-1-en-2-yl-15-oxatetracyclo[8.6.0.01,13.04,9]hexadec-4(9)-en-5-yl]propanoic acid is C=C(C)[C@@H]1C[C@H](OC(C)=O)C2=C(C(=O)C[C@]34CO[C@@](C)(CCC(=O)CC)[C@H]3CC[C@@]24C)[C@@]1(C)CCC(=O)O.
What is the InChIKey of 3-[(1S,5S,6S,8S,10R,13S,14S)-8-acetyloxy-5,10,14-trimethyl-3-oxo-14-(3-oxopentyl)-6-prop-1-en-2-yl-15-oxatetracyclo[8.6.0.01,13.04,9]hexadec-4(9)-en-5-yl]propanoic acid?
The InChIKey is DCXSLOVKLLXMQB-KZSFNMNISA-N. The full InChI is InChI=1S/C31H44O7/c1-8-20(33)9-14-30(7)24-10-13-29(6)27-23(38-19(4)32)15-21(18(2)3)28(5,12-11-25(35)36)26(27)22(34)16-31(24,29)17-37-30/h21,23-24H,2,8-17H2,1,3-7H3,(H,35,36)/t21-,23-,24+,28-,29-,30-,31-/m0/s1.
What are the key properties of 3-[(1S,5S,6S,8S,10R,13S,14S)-8-acetyloxy-5,10,14-trimethyl-3-oxo-14-(3-oxopentyl)-6-prop-1-en-2-yl-15-oxatetracyclo[8.6.0.01,13.04,9]hexadec-4(9)-en-5-yl]propanoic acid?
3-[(1S,5S,6S,8S,10R,13S,14S)-8-acetyloxy-5,10,14-trimethyl-3-oxo-14-(3-oxopentyl)-6-prop-1-en-2-yl-15-oxatetracyclo[8.6.0.01,13.04,9]hexadec-4(9)-en-5-yl]propanoic acid has a molecular weight of 528.69 g/mol, XLogP of 5.61, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S,5S,6S,8S,10R,13S,14S)-8-acetyloxy-5,10,14-trimethyl-3-oxo-14-(3-oxopentyl)-6-prop-1-en-2-yl-15-oxatetracyclo[8.6.0.01,13.04,9]hexadec-4(9)-en-5-yl]propanoic acid is sourced from PubChem (CID 139588209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).