(1S,4S,5R,8R,9S,13S,17S,18R)-11-cyano-N,4,5,9,13,20,20-heptamethyl-10,16,23-trioxo-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosa-11,14-diene-9-carboxamide

C32H40N2O5 — CID 150629214

IUPAC(1S,4S,5R,8R,9S,13S,17S,18R)-11-cyano-N,4,5,9,13,20,20-heptamethyl-10,16,23-trioxo-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosa-11,14-diene-9-carboxamide
SMILESCNC(=O)[C@]1(C)C(=O)C(C#N)=C[C@]2(C)C3=CC(=O)[C@]45OC(=O)[C@@]6(CCC(C)(C)C[C@H]64)CC[C@@]5(C)[C@]3(C)CC[C@@H]12
InChIInChI=1S/C32H40N2O5/c1-26(2)10-12-31-13-11-29(5)28(4)9-8-19-27(3,15-18(17-33)23(36)30(19,6)24(37)34-7)20(28)14-22(35)32(29,21(31)16-26)39-25(31)38/h14-15,19,21H,8-13,16H2,1-7H3,(H,34,37)/t19-,21-,27+,28-,29+,30+,31+,32-/m1/s1
InChIKeyIXNIYPYURNJBCI-ZDNOJFMCSA-N
MW532.68 g/mol
LogP4.61
Rot. Bonds1

About (1S,4S,5R,8R,9S,13S,17S,18R)-11-cyano-N,4,5,9,13,20,20-heptamethyl-10,16,23-trioxo-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosa-11,14-diene-9-carboxamide

(1S,4S,5R,8R,9S,13S,17S,18R)-11-cyano-N,4,5,9,13,20,20-heptamethyl-10,16,23-trioxo-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosa-11,14-diene-9-carboxamide (PubChem CID 150629214) has the molecular formula C32H40N2O5 and a molecular weight of 532.68 g/mol. Its IUPAC name is (1S,4S,5R,8R,9S,13S,17S,18R)-11-cyano-N,4,5,9,13,20,20-heptamethyl-10,16,23-trioxo-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosa-11,14-diene-9-carboxamide.

Molecular Properties

Compound Name(1S,4S,5R,8R,9S,13S,17S,18R)-11-cyano-N,4,5,9,13,20,20-heptamethyl-10,16,23-trioxo-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosa-11,14-diene-9-carboxamide
PubChem CID150629214
Molecular FormulaC32H40N2O5
Molecular Weight532.68 g/mol
Exact Mass532.29
IUPAC Name(1S,4S,5R,8R,9S,13S,17S,18R)-11-cyano-N,4,5,9,13,20,20-heptamethyl-10,16,23-trioxo-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosa-11,14-diene-9-carboxamide
SMILESCNC(=O)[C@]1(C)C(=O)C(C#N)=C[C@]2(C)C3=CC(=O)[C@]45OC(=O)[C@@]6(CCC(C)(C)C[C@H]64)CC[C@@]5(C)[C@]3(C)CC[C@@H]12
InChIInChI=1S/C32H40N2O5/c1-26(2)10-12-31-13-11-29(5)28(4)9-8-19-27(3,15-18(17-33)23(36)30(19,6)24(37)34-7)20(28)14-22(35)32(29,21(31)16-26)39-25(31)38/h14-15,19,21H,8-13,16H2,1-7H3,(H,34,37)/t19-,21-,27+,28-,29+,30+,31+,32-/m1/s1
InChIKeyIXNIYPYURNJBCI-ZDNOJFMCSA-N
XLogP4.61
TPSA113.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.68
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze (1S,4S,5R,8R,9S,13S,17S,18R)-11-cyano-N,4,5,9,13,20,20-heptamethyl-10,16,23-trioxo-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosa-11,14-diene-9-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,4S,5R,8R,9S,13S,17S,18R)-11-cyano-N,4,5,9,13,20,20-heptamethyl-10,16,23-trioxo-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosa-11,14-diene-9-carboxamide?
The IUPAC name of (1S,4S,5R,8R,9S,13S,17S,18R)-11-cyano-N,4,5,9,13,20,20-heptamethyl-10,16,23-trioxo-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosa-11,14-diene-9-carboxamide (CID 150629214) is (1S,4S,5R,8R,9S,13S,17S,18R)-11-cyano-N,4,5,9,13,20,20-heptamethyl-10,16,23-trioxo-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosa-11,14-diene-9-carboxamide.
What is the SMILES notation for (1S,4S,5R,8R,9S,13S,17S,18R)-11-cyano-N,4,5,9,13,20,20-heptamethyl-10,16,23-trioxo-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosa-11,14-diene-9-carboxamide?
The canonical SMILES for (1S,4S,5R,8R,9S,13S,17S,18R)-11-cyano-N,4,5,9,13,20,20-heptamethyl-10,16,23-trioxo-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosa-11,14-diene-9-carboxamide is CNC(=O)[C@]1(C)C(=O)C(C#N)=C[C@]2(C)C3=CC(=O)[C@]45OC(=O)[C@@]6(CCC(C)(C)C[C@H]64)CC[C@@]5(C)[C@]3(C)CC[C@@H]12.
What is the InChIKey of (1S,4S,5R,8R,9S,13S,17S,18R)-11-cyano-N,4,5,9,13,20,20-heptamethyl-10,16,23-trioxo-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosa-11,14-diene-9-carboxamide?
The InChIKey is IXNIYPYURNJBCI-ZDNOJFMCSA-N. The full InChI is InChI=1S/C32H40N2O5/c1-26(2)10-12-31-13-11-29(5)28(4)9-8-19-27(3,15-18(17-33)23(36)30(19,6)24(37)34-7)20(28)14-22(35)32(29,21(31)16-26)39-25(31)38/h14-15,19,21H,8-13,16H2,1-7H3,(H,34,37)/t19-,21-,27+,28-,29+,30+,31+,32-/m1/s1.
What are the key properties of (1S,4S,5R,8R,9S,13S,17S,18R)-11-cyano-N,4,5,9,13,20,20-heptamethyl-10,16,23-trioxo-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosa-11,14-diene-9-carboxamide?
(1S,4S,5R,8R,9S,13S,17S,18R)-11-cyano-N,4,5,9,13,20,20-heptamethyl-10,16,23-trioxo-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosa-11,14-diene-9-carboxamide has a molecular weight of 532.68 g/mol, XLogP of 4.61, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S,5R,8R,9S,13S,17S,18R)-11-cyano-N,4,5,9,13,20,20-heptamethyl-10,16,23-trioxo-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosa-11,14-diene-9-carboxamide is sourced from PubChem (CID 150629214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).