(3S,14R,17S,18R)-14-(hydroxymethyl)-3,4,4,19,19-pentamethyl-1-azatricyclo[15.4.0.018,20]henicosane-2,16-dione

C26H45NO3 — CID 58311071

IUPAC(3S,14R,17S,18R)-14-(hydroxymethyl)-3,4,4,19,19-pentamethyl-1-azatricyclo[15.4.0.018,20]henicosane-2,16-dione
SMILESC[C@@H]1C(=O)N2CC3[C@@H]([C@H]2C(=O)C[C@H](CO)CCCCCCCCCC1(C)C)C3(C)C
InChIInChI=1S/C26H45NO3/c1-18-24(30)27-16-20-22(26(20,4)5)23(27)21(29)15-19(17-28)13-11-9-7-6-8-10-12-14-25(18,2)3/h18-20,22-23,28H,6-17H2,1-5H3/t18-,19-,20?,22+,23-/m1/s1
InChIKeyORZGOTCZNIKORM-CCPZRIPKSA-N
MW419.65 g/mol
LogP5.22
Rot. Bonds1

About (3S,14R,17S,18R)-14-(hydroxymethyl)-3,4,4,19,19-pentamethyl-1-azatricyclo[15.4.0.018,20]henicosane-2,16-dione

(3S,14R,17S,18R)-14-(hydroxymethyl)-3,4,4,19,19-pentamethyl-1-azatricyclo[15.4.0.018,20]henicosane-2,16-dione (PubChem CID 58311071) has the molecular formula C26H45NO3 and a molecular weight of 419.65 g/mol. Its IUPAC name is (3S,14R,17S,18R)-14-(hydroxymethyl)-3,4,4,19,19-pentamethyl-1-azatricyclo[15.4.0.018,20]henicosane-2,16-dione.

Molecular Properties

Compound Name(3S,14R,17S,18R)-14-(hydroxymethyl)-3,4,4,19,19-pentamethyl-1-azatricyclo[15.4.0.018,20]henicosane-2,16-dione
PubChem CID58311071
Molecular FormulaC26H45NO3
Molecular Weight419.65 g/mol
Exact Mass419.34
IUPAC Name(3S,14R,17S,18R)-14-(hydroxymethyl)-3,4,4,19,19-pentamethyl-1-azatricyclo[15.4.0.018,20]henicosane-2,16-dione
SMILESC[C@@H]1C(=O)N2CC3[C@@H]([C@H]2C(=O)C[C@H](CO)CCCCCCCCCC1(C)C)C3(C)C
InChIInChI=1S/C26H45NO3/c1-18-24(30)27-16-20-22(26(20,4)5)23(27)21(29)15-19(17-28)13-11-9-7-6-8-10-12-14-25(18,2)3/h18-20,22-23,28H,6-17H2,1-5H3/t18-,19-,20?,22+,23-/m1/s1
InChIKeyORZGOTCZNIKORM-CCPZRIPKSA-N
XLogP5.22
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.65
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (3S,14R,17S,18R)-14-(hydroxymethyl)-3,4,4,19,19-pentamethyl-1-azatricyclo[15.4.0.018,20]henicosane-2,16-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,14R,17S,18R)-14-(hydroxymethyl)-3,4,4,19,19-pentamethyl-1-azatricyclo[15.4.0.018,20]henicosane-2,16-dione?
The IUPAC name of (3S,14R,17S,18R)-14-(hydroxymethyl)-3,4,4,19,19-pentamethyl-1-azatricyclo[15.4.0.018,20]henicosane-2,16-dione (CID 58311071) is (3S,14R,17S,18R)-14-(hydroxymethyl)-3,4,4,19,19-pentamethyl-1-azatricyclo[15.4.0.018,20]henicosane-2,16-dione.
What is the SMILES notation for (3S,14R,17S,18R)-14-(hydroxymethyl)-3,4,4,19,19-pentamethyl-1-azatricyclo[15.4.0.018,20]henicosane-2,16-dione?
The canonical SMILES for (3S,14R,17S,18R)-14-(hydroxymethyl)-3,4,4,19,19-pentamethyl-1-azatricyclo[15.4.0.018,20]henicosane-2,16-dione is C[C@@H]1C(=O)N2CC3[C@@H]([C@H]2C(=O)C[C@H](CO)CCCCCCCCCC1(C)C)C3(C)C.
What is the InChIKey of (3S,14R,17S,18R)-14-(hydroxymethyl)-3,4,4,19,19-pentamethyl-1-azatricyclo[15.4.0.018,20]henicosane-2,16-dione?
The InChIKey is ORZGOTCZNIKORM-CCPZRIPKSA-N. The full InChI is InChI=1S/C26H45NO3/c1-18-24(30)27-16-20-22(26(20,4)5)23(27)21(29)15-19(17-28)13-11-9-7-6-8-10-12-14-25(18,2)3/h18-20,22-23,28H,6-17H2,1-5H3/t18-,19-,20?,22+,23-/m1/s1.
What are the key properties of (3S,14R,17S,18R)-14-(hydroxymethyl)-3,4,4,19,19-pentamethyl-1-azatricyclo[15.4.0.018,20]henicosane-2,16-dione?
(3S,14R,17S,18R)-14-(hydroxymethyl)-3,4,4,19,19-pentamethyl-1-azatricyclo[15.4.0.018,20]henicosane-2,16-dione has a molecular weight of 419.65 g/mol, XLogP of 5.22, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,14R,17S,18R)-14-(hydroxymethyl)-3,4,4,19,19-pentamethyl-1-azatricyclo[15.4.0.018,20]henicosane-2,16-dione is sourced from PubChem (CID 58311071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).