(1R,2R,10R,11R,21S)-1,2,6,6,10,18,18-heptamethyl-21-(1,3-oxazolidin-5-yl)-7,13-dioxopentacyclo[12.9.0.02,11.05,10.016,21]tricos-8-ene-8-carbonitrile

C34H50N2O3 — CID 147167496

IUPAC(1R,2R,10R,11R,21S)-1,2,6,6,10,18,18-heptamethyl-21-(1,3-oxazolidin-5-yl)-7,13-dioxopentacyclo[12.9.0.02,11.05,10.016,21]tricos-8-ene-8-carbonitrile
SMILESCC1(C)CC[C@]2(C3CNCO3)CC[C@]3(C)C(CC2C1)C(=O)C[C@@H]1[C@@]2(C)C=C(C#N)C(=O)C(C)(C)C2CC[C@]13C
InChIInChI=1S/C34H50N2O3/c1-29(2)10-12-34(27-19-36-20-39-27)13-11-32(6)23(14-22(34)17-29)24(37)15-26-31(5)16-21(18-35)28(38)30(3,4)25(31)8-9-33(26,32)7/h16,22-23,25-27,36H,8-15,17,19-20H2,1-7H3/t22?,23?,25?,26-,27?,31+,32-,33-,34+/m1/s1
InChIKeyBXBLWQWPVMTXEU-KVWQLSJBSA-N
MW534.79 g/mol
LogP6.62
Rot. Bonds1

About (1R,2R,10R,11R,21S)-1,2,6,6,10,18,18-heptamethyl-21-(1,3-oxazolidin-5-yl)-7,13-dioxopentacyclo[12.9.0.02,11.05,10.016,21]tricos-8-ene-8-carbonitrile

(1R,2R,10R,11R,21S)-1,2,6,6,10,18,18-heptamethyl-21-(1,3-oxazolidin-5-yl)-7,13-dioxopentacyclo[12.9.0.02,11.05,10.016,21]tricos-8-ene-8-carbonitrile (PubChem CID 147167496) has the molecular formula C34H50N2O3 and a molecular weight of 534.79 g/mol. Its IUPAC name is (1R,2R,10R,11R,21S)-1,2,6,6,10,18,18-heptamethyl-21-(1,3-oxazolidin-5-yl)-7,13-dioxopentacyclo[12.9.0.02,11.05,10.016,21]tricos-8-ene-8-carbonitrile.

Molecular Properties

Compound Name(1R,2R,10R,11R,21S)-1,2,6,6,10,18,18-heptamethyl-21-(1,3-oxazolidin-5-yl)-7,13-dioxopentacyclo[12.9.0.02,11.05,10.016,21]tricos-8-ene-8-carbonitrile
PubChem CID147167496
Molecular FormulaC34H50N2O3
Molecular Weight534.79 g/mol
Exact Mass534.38
IUPAC Name(1R,2R,10R,11R,21S)-1,2,6,6,10,18,18-heptamethyl-21-(1,3-oxazolidin-5-yl)-7,13-dioxopentacyclo[12.9.0.02,11.05,10.016,21]tricos-8-ene-8-carbonitrile
SMILESCC1(C)CC[C@]2(C3CNCO3)CC[C@]3(C)C(CC2C1)C(=O)C[C@@H]1[C@@]2(C)C=C(C#N)C(=O)C(C)(C)C2CC[C@]13C
InChIInChI=1S/C34H50N2O3/c1-29(2)10-12-34(27-19-36-20-39-27)13-11-32(6)23(14-22(34)17-29)24(37)15-26-31(5)16-21(18-35)28(38)30(3,4)25(31)8-9-33(26,32)7/h16,22-23,25-27,36H,8-15,17,19-20H2,1-7H3/t22?,23?,25?,26-,27?,31+,32-,33-,34+/m1/s1
InChIKeyBXBLWQWPVMTXEU-KVWQLSJBSA-N
XLogP6.62
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.79
LogP ≤ 56.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (1R,2R,10R,11R,21S)-1,2,6,6,10,18,18-heptamethyl-21-(1,3-oxazolidin-5-yl)-7,13-dioxopentacyclo[12.9.0.02,11.05,10.016,21]tricos-8-ene-8-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 (1R,2R,10R,11R,21S)-1,2,6,6,10,18,18-heptamethyl-21-(1,3-oxazolidin-5-yl)-7,13-dioxopentacyclo[12.9.0.02,11.05,10.016,21]tricos-8-ene-8-carbonitrile?
The IUPAC name of (1R,2R,10R,11R,21S)-1,2,6,6,10,18,18-heptamethyl-21-(1,3-oxazolidin-5-yl)-7,13-dioxopentacyclo[12.9.0.02,11.05,10.016,21]tricos-8-ene-8-carbonitrile (CID 147167496) is (1R,2R,10R,11R,21S)-1,2,6,6,10,18,18-heptamethyl-21-(1,3-oxazolidin-5-yl)-7,13-dioxopentacyclo[12.9.0.02,11.05,10.016,21]tricos-8-ene-8-carbonitrile.
What is the SMILES notation for (1R,2R,10R,11R,21S)-1,2,6,6,10,18,18-heptamethyl-21-(1,3-oxazolidin-5-yl)-7,13-dioxopentacyclo[12.9.0.02,11.05,10.016,21]tricos-8-ene-8-carbonitrile?
The canonical SMILES for (1R,2R,10R,11R,21S)-1,2,6,6,10,18,18-heptamethyl-21-(1,3-oxazolidin-5-yl)-7,13-dioxopentacyclo[12.9.0.02,11.05,10.016,21]tricos-8-ene-8-carbonitrile is CC1(C)CC[C@]2(C3CNCO3)CC[C@]3(C)C(CC2C1)C(=O)C[C@@H]1[C@@]2(C)C=C(C#N)C(=O)C(C)(C)C2CC[C@]13C.
What is the InChIKey of (1R,2R,10R,11R,21S)-1,2,6,6,10,18,18-heptamethyl-21-(1,3-oxazolidin-5-yl)-7,13-dioxopentacyclo[12.9.0.02,11.05,10.016,21]tricos-8-ene-8-carbonitrile?
The InChIKey is BXBLWQWPVMTXEU-KVWQLSJBSA-N. The full InChI is InChI=1S/C34H50N2O3/c1-29(2)10-12-34(27-19-36-20-39-27)13-11-32(6)23(14-22(34)17-29)24(37)15-26-31(5)16-21(18-35)28(38)30(3,4)25(31)8-9-33(26,32)7/h16,22-23,25-27,36H,8-15,17,19-20H2,1-7H3/t22?,23?,25?,26-,27?,31+,32-,33-,34+/m1/s1.
What are the key properties of (1R,2R,10R,11R,21S)-1,2,6,6,10,18,18-heptamethyl-21-(1,3-oxazolidin-5-yl)-7,13-dioxopentacyclo[12.9.0.02,11.05,10.016,21]tricos-8-ene-8-carbonitrile?
(1R,2R,10R,11R,21S)-1,2,6,6,10,18,18-heptamethyl-21-(1,3-oxazolidin-5-yl)-7,13-dioxopentacyclo[12.9.0.02,11.05,10.016,21]tricos-8-ene-8-carbonitrile has a molecular weight of 534.79 g/mol, XLogP of 6.62, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,10R,11R,21S)-1,2,6,6,10,18,18-heptamethyl-21-(1,3-oxazolidin-5-yl)-7,13-dioxopentacyclo[12.9.0.02,11.05,10.016,21]tricos-8-ene-8-carbonitrile is sourced from PubChem (CID 147167496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).