(1S,4S,5R,8R,13S,17S)-23-butyl-4,5,9,9,13,20,20-heptamethyl-10,16-dioxo-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosa-11,14-diene-11-carbonitrile

C35H49NO3 — CID 73335697

IUPAC(1S,4S,5R,8R,13S,17S)-23-butyl-4,5,9,9,13,20,20-heptamethyl-10,16-dioxo-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosa-11,14-diene-11-carbonitrile
SMILESCCCCC1O[C@]23C(=O)C=C4[C@@]5(C)C=C(C#N)C(=O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]2(C)CC[C@]12CCC(C)(C)CC23
InChIInChI=1S/C35H49NO3/c1-9-10-11-27-34-16-14-29(2,3)20-25(34)35(39-27)26(37)18-24-31(6)19-22(21-36)28(38)30(4,5)23(31)12-13-32(24,7)33(35,8)15-17-34/h18-19,23,25,27H,9-17,20H2,1-8H3/t23-,25?,27?,31-,32+,33-,34-,35+/m0/s1
InChIKeyOUITXCFREXBTAX-ZVWNYAAXSA-N
MW531.78 g/mol
LogP7.92
Rot. Bonds3

About (1S,4S,5R,8R,13S,17S)-23-butyl-4,5,9,9,13,20,20-heptamethyl-10,16-dioxo-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosa-11,14-diene-11-carbonitrile

(1S,4S,5R,8R,13S,17S)-23-butyl-4,5,9,9,13,20,20-heptamethyl-10,16-dioxo-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosa-11,14-diene-11-carbonitrile (PubChem CID 73335697) has the molecular formula C35H49NO3 and a molecular weight of 531.78 g/mol. Its IUPAC name is (1S,4S,5R,8R,13S,17S)-23-butyl-4,5,9,9,13,20,20-heptamethyl-10,16-dioxo-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosa-11,14-diene-11-carbonitrile.

Molecular Properties

Compound Name(1S,4S,5R,8R,13S,17S)-23-butyl-4,5,9,9,13,20,20-heptamethyl-10,16-dioxo-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosa-11,14-diene-11-carbonitrile
PubChem CID73335697
Molecular FormulaC35H49NO3
Molecular Weight531.78 g/mol
Exact Mass531.37
IUPAC Name(1S,4S,5R,8R,13S,17S)-23-butyl-4,5,9,9,13,20,20-heptamethyl-10,16-dioxo-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosa-11,14-diene-11-carbonitrile
SMILESCCCCC1O[C@]23C(=O)C=C4[C@@]5(C)C=C(C#N)C(=O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]2(C)CC[C@]12CCC(C)(C)CC23
InChIInChI=1S/C35H49NO3/c1-9-10-11-27-34-16-14-29(2,3)20-25(34)35(39-27)26(37)18-24-31(6)19-22(21-36)28(38)30(4,5)23(31)12-13-32(24,7)33(35,8)15-17-34/h18-19,23,25,27H,9-17,20H2,1-8H3/t23-,25?,27?,31-,32+,33-,34-,35+/m0/s1
InChIKeyOUITXCFREXBTAX-ZVWNYAAXSA-N
XLogP7.92
TPSA67.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.78
LogP ≤ 57.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1S,4S,5R,8R,13S,17S)-23-butyl-4,5,9,9,13,20,20-heptamethyl-10,16-dioxo-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosa-11,14-diene-11-carbonitrile?
The IUPAC name of (1S,4S,5R,8R,13S,17S)-23-butyl-4,5,9,9,13,20,20-heptamethyl-10,16-dioxo-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosa-11,14-diene-11-carbonitrile (CID 73335697) is (1S,4S,5R,8R,13S,17S)-23-butyl-4,5,9,9,13,20,20-heptamethyl-10,16-dioxo-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosa-11,14-diene-11-carbonitrile.
What is the SMILES notation for (1S,4S,5R,8R,13S,17S)-23-butyl-4,5,9,9,13,20,20-heptamethyl-10,16-dioxo-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosa-11,14-diene-11-carbonitrile?
The canonical SMILES for (1S,4S,5R,8R,13S,17S)-23-butyl-4,5,9,9,13,20,20-heptamethyl-10,16-dioxo-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosa-11,14-diene-11-carbonitrile is CCCCC1O[C@]23C(=O)C=C4[C@@]5(C)C=C(C#N)C(=O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]2(C)CC[C@]12CCC(C)(C)CC23.
What is the InChIKey of (1S,4S,5R,8R,13S,17S)-23-butyl-4,5,9,9,13,20,20-heptamethyl-10,16-dioxo-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosa-11,14-diene-11-carbonitrile?
The InChIKey is OUITXCFREXBTAX-ZVWNYAAXSA-N. The full InChI is InChI=1S/C35H49NO3/c1-9-10-11-27-34-16-14-29(2,3)20-25(34)35(39-27)26(37)18-24-31(6)19-22(21-36)28(38)30(4,5)23(31)12-13-32(24,7)33(35,8)15-17-34/h18-19,23,25,27H,9-17,20H2,1-8H3/t23-,25?,27?,31-,32+,33-,34-,35+/m0/s1.
What are the key properties of (1S,4S,5R,8R,13S,17S)-23-butyl-4,5,9,9,13,20,20-heptamethyl-10,16-dioxo-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosa-11,14-diene-11-carbonitrile?
(1S,4S,5R,8R,13S,17S)-23-butyl-4,5,9,9,13,20,20-heptamethyl-10,16-dioxo-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosa-11,14-diene-11-carbonitrile has a molecular weight of 531.78 g/mol, XLogP of 7.92, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S,5R,8R,13S,17S)-23-butyl-4,5,9,9,13,20,20-heptamethyl-10,16-dioxo-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosa-11,14-diene-11-carbonitrile is sourced from PubChem (CID 73335697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).