(3S,14R,17S,18R,20S)-14-(1-hydroxy-2-oxohex-5-enyl)-3,19,19-trimethyl-7-oxa-1,9-diazatricyclo[15.4.0.018,20]henicosane-2,8,16-trione

C27H42N2O6 — CID 58311365

IUPAC(3S,14R,17S,18R,20S)-14-(1-hydroxy-2-oxohex-5-enyl)-3,19,19-trimethyl-7-oxa-1,9-diazatricyclo[15.4.0.018,20]henicosane-2,8,16-trione
SMILESC=CCCC(=O)C(O)[C@@H]1CCCCNC(=O)OCCC[C@H](C)C(=O)N2C[C@H]3[C@@H]([C@H]2C(=O)C1)C3(C)C
InChIInChI=1S/C27H42N2O6/c1-5-6-12-20(30)24(32)18-11-7-8-13-28-26(34)35-14-9-10-17(2)25(33)29-16-19-22(27(19,3)4)23(29)21(31)15-18/h5,17-19,22-24,32H,1,6-16H2,2-4H3,(H,28,34)/t17-,18+,19-,22-,23+,24?/m0/s1
InChIKeyXETWSYFVNIGZKU-FLRGXOKRSA-N
MW490.64 g/mol
LogP3.27
Rot. Bonds5

About (3S,14R,17S,18R,20S)-14-(1-hydroxy-2-oxohex-5-enyl)-3,19,19-trimethyl-7-oxa-1,9-diazatricyclo[15.4.0.018,20]henicosane-2,8,16-trione

(3S,14R,17S,18R,20S)-14-(1-hydroxy-2-oxohex-5-enyl)-3,19,19-trimethyl-7-oxa-1,9-diazatricyclo[15.4.0.018,20]henicosane-2,8,16-trione (PubChem CID 58311365) has the molecular formula C27H42N2O6 and a molecular weight of 490.64 g/mol. Its IUPAC name is (3S,14R,17S,18R,20S)-14-(1-hydroxy-2-oxohex-5-enyl)-3,19,19-trimethyl-7-oxa-1,9-diazatricyclo[15.4.0.018,20]henicosane-2,8,16-trione.

Molecular Properties

Compound Name(3S,14R,17S,18R,20S)-14-(1-hydroxy-2-oxohex-5-enyl)-3,19,19-trimethyl-7-oxa-1,9-diazatricyclo[15.4.0.018,20]henicosane-2,8,16-trione
PubChem CID58311365
Molecular FormulaC27H42N2O6
Molecular Weight490.64 g/mol
Exact Mass490.30
IUPAC Name(3S,14R,17S,18R,20S)-14-(1-hydroxy-2-oxohex-5-enyl)-3,19,19-trimethyl-7-oxa-1,9-diazatricyclo[15.4.0.018,20]henicosane-2,8,16-trione
SMILESC=CCCC(=O)C(O)[C@@H]1CCCCNC(=O)OCCC[C@H](C)C(=O)N2C[C@H]3[C@@H]([C@H]2C(=O)C1)C3(C)C
InChIInChI=1S/C27H42N2O6/c1-5-6-12-20(30)24(32)18-11-7-8-13-28-26(34)35-14-9-10-17(2)25(33)29-16-19-22(27(19,3)4)23(29)21(31)15-18/h5,17-19,22-24,32H,1,6-16H2,2-4H3,(H,28,34)/t17-,18+,19-,22-,23+,24?/m0/s1
InChIKeyXETWSYFVNIGZKU-FLRGXOKRSA-N
XLogP3.27
TPSA113.01 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.64
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S,14R,17S,18R,20S)-14-(1-hydroxy-2-oxohex-5-enyl)-3,19,19-trimethyl-7-oxa-1,9-diazatricyclo[15.4.0.018,20]henicosane-2,8,16-trione?
The IUPAC name of (3S,14R,17S,18R,20S)-14-(1-hydroxy-2-oxohex-5-enyl)-3,19,19-trimethyl-7-oxa-1,9-diazatricyclo[15.4.0.018,20]henicosane-2,8,16-trione (CID 58311365) is (3S,14R,17S,18R,20S)-14-(1-hydroxy-2-oxohex-5-enyl)-3,19,19-trimethyl-7-oxa-1,9-diazatricyclo[15.4.0.018,20]henicosane-2,8,16-trione.
What is the SMILES notation for (3S,14R,17S,18R,20S)-14-(1-hydroxy-2-oxohex-5-enyl)-3,19,19-trimethyl-7-oxa-1,9-diazatricyclo[15.4.0.018,20]henicosane-2,8,16-trione?
The canonical SMILES for (3S,14R,17S,18R,20S)-14-(1-hydroxy-2-oxohex-5-enyl)-3,19,19-trimethyl-7-oxa-1,9-diazatricyclo[15.4.0.018,20]henicosane-2,8,16-trione is C=CCCC(=O)C(O)[C@@H]1CCCCNC(=O)OCCC[C@H](C)C(=O)N2C[C@H]3[C@@H]([C@H]2C(=O)C1)C3(C)C.
What is the InChIKey of (3S,14R,17S,18R,20S)-14-(1-hydroxy-2-oxohex-5-enyl)-3,19,19-trimethyl-7-oxa-1,9-diazatricyclo[15.4.0.018,20]henicosane-2,8,16-trione?
The InChIKey is XETWSYFVNIGZKU-FLRGXOKRSA-N. The full InChI is InChI=1S/C27H42N2O6/c1-5-6-12-20(30)24(32)18-11-7-8-13-28-26(34)35-14-9-10-17(2)25(33)29-16-19-22(27(19,3)4)23(29)21(31)15-18/h5,17-19,22-24,32H,1,6-16H2,2-4H3,(H,28,34)/t17-,18+,19-,22-,23+,24?/m0/s1.
What are the key properties of (3S,14R,17S,18R,20S)-14-(1-hydroxy-2-oxohex-5-enyl)-3,19,19-trimethyl-7-oxa-1,9-diazatricyclo[15.4.0.018,20]henicosane-2,8,16-trione?
(3S,14R,17S,18R,20S)-14-(1-hydroxy-2-oxohex-5-enyl)-3,19,19-trimethyl-7-oxa-1,9-diazatricyclo[15.4.0.018,20]henicosane-2,8,16-trione has a molecular weight of 490.64 g/mol, XLogP of 3.27, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,14R,17S,18R,20S)-14-(1-hydroxy-2-oxohex-5-enyl)-3,19,19-trimethyl-7-oxa-1,9-diazatricyclo[15.4.0.018,20]henicosane-2,8,16-trione is sourced from PubChem (CID 58311365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).