7-ethyl-5,11,13-trihydroxy-4,6,10,12,14-pentamethyl-8-oxa-18-thia-19-azabicyclo[14.2.1]nonadeca-1(19),16-diene-3,9-dione

C23H37NO6S — CID 20694021

IUPAC7-ethyl-5,11,13-trihydroxy-4,6,10,12,14-pentamethyl-8-oxa-18-thia-19-azabicyclo[14.2.1]nonadeca-1(19),16-diene-3,9-dione
SMILESCCC1OC(=O)C(C)C(O)C(C)C(O)C(C)Cc2csc(n2)CC(=O)C(C)C(O)C1C
InChIInChI=1S/C23H37NO6S/c1-7-18-13(4)21(27)12(3)17(25)9-19-24-16(10-31-19)8-11(2)20(26)14(5)22(28)15(6)23(29)30-18/h10-15,18,20-22,26-28H,7-9H2,1-6H3
InChIKeyHYBMOLPHUCMMQK-UHFFFAOYSA-N
MW455.62 g/mol
LogP2.40
Rot. Bonds1

About 7-ethyl-5,11,13-trihydroxy-4,6,10,12,14-pentamethyl-8-oxa-18-thia-19-azabicyclo[14.2.1]nonadeca-1(19),16-diene-3,9-dione

7-ethyl-5,11,13-trihydroxy-4,6,10,12,14-pentamethyl-8-oxa-18-thia-19-azabicyclo[14.2.1]nonadeca-1(19),16-diene-3,9-dione (PubChem CID 20694021) has the molecular formula C23H37NO6S and a molecular weight of 455.62 g/mol. Its IUPAC name is 7-ethyl-5,11,13-trihydroxy-4,6,10,12,14-pentamethyl-8-oxa-18-thia-19-azabicyclo[14.2.1]nonadeca-1(19),16-diene-3,9-dione.

Molecular Properties

Compound Name7-ethyl-5,11,13-trihydroxy-4,6,10,12,14-pentamethyl-8-oxa-18-thia-19-azabicyclo[14.2.1]nonadeca-1(19),16-diene-3,9-dione
PubChem CID20694021
Molecular FormulaC23H37NO6S
Molecular Weight455.62 g/mol
Exact Mass455.23
IUPAC Name7-ethyl-5,11,13-trihydroxy-4,6,10,12,14-pentamethyl-8-oxa-18-thia-19-azabicyclo[14.2.1]nonadeca-1(19),16-diene-3,9-dione
SMILESCCC1OC(=O)C(C)C(O)C(C)C(O)C(C)Cc2csc(n2)CC(=O)C(C)C(O)C1C
InChIInChI=1S/C23H37NO6S/c1-7-18-13(4)21(27)12(3)17(25)9-19-24-16(10-31-19)8-11(2)20(26)14(5)22(28)15(6)23(29)30-18/h10-15,18,20-22,26-28H,7-9H2,1-6H3
InChIKeyHYBMOLPHUCMMQK-UHFFFAOYSA-N
XLogP2.40
TPSA116.95 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.62
LogP ≤ 52.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 7-ethyl-5,11,13-trihydroxy-4,6,10,12,14-pentamethyl-8-oxa-18-thia-19-azabicyclo[14.2.1]nonadeca-1(19),16-diene-3,9-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-ethyl-5,11,13-trihydroxy-4,6,10,12,14-pentamethyl-8-oxa-18-thia-19-azabicyclo[14.2.1]nonadeca-1(19),16-diene-3,9-dione?
The IUPAC name of 7-ethyl-5,11,13-trihydroxy-4,6,10,12,14-pentamethyl-8-oxa-18-thia-19-azabicyclo[14.2.1]nonadeca-1(19),16-diene-3,9-dione (CID 20694021) is 7-ethyl-5,11,13-trihydroxy-4,6,10,12,14-pentamethyl-8-oxa-18-thia-19-azabicyclo[14.2.1]nonadeca-1(19),16-diene-3,9-dione.
What is the SMILES notation for 7-ethyl-5,11,13-trihydroxy-4,6,10,12,14-pentamethyl-8-oxa-18-thia-19-azabicyclo[14.2.1]nonadeca-1(19),16-diene-3,9-dione?
The canonical SMILES for 7-ethyl-5,11,13-trihydroxy-4,6,10,12,14-pentamethyl-8-oxa-18-thia-19-azabicyclo[14.2.1]nonadeca-1(19),16-diene-3,9-dione is CCC1OC(=O)C(C)C(O)C(C)C(O)C(C)Cc2csc(n2)CC(=O)C(C)C(O)C1C.
What is the InChIKey of 7-ethyl-5,11,13-trihydroxy-4,6,10,12,14-pentamethyl-8-oxa-18-thia-19-azabicyclo[14.2.1]nonadeca-1(19),16-diene-3,9-dione?
The InChIKey is HYBMOLPHUCMMQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H37NO6S/c1-7-18-13(4)21(27)12(3)17(25)9-19-24-16(10-31-19)8-11(2)20(26)14(5)22(28)15(6)23(29)30-18/h10-15,18,20-22,26-28H,7-9H2,1-6H3.
What are the key properties of 7-ethyl-5,11,13-trihydroxy-4,6,10,12,14-pentamethyl-8-oxa-18-thia-19-azabicyclo[14.2.1]nonadeca-1(19),16-diene-3,9-dione?
7-ethyl-5,11,13-trihydroxy-4,6,10,12,14-pentamethyl-8-oxa-18-thia-19-azabicyclo[14.2.1]nonadeca-1(19),16-diene-3,9-dione has a molecular weight of 455.62 g/mol, XLogP of 2.40, 1 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-ethyl-5,11,13-trihydroxy-4,6,10,12,14-pentamethyl-8-oxa-18-thia-19-azabicyclo[14.2.1]nonadeca-1(19),16-diene-3,9-dione is sourced from PubChem (CID 20694021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).