1-[2-[(2S,5R,6R,8R,11S,12S,15S,16S)-5-hydroxy-6-methoxy-2,16-dimethyl-15-pentacyclo[9.7.0.02,8.05,7.012,16]octadec-1(18)-enyl]-2-oxoethyl]pyrazole-4-carbonitrile

C27H35N3O3 — CID 163789570

IUPAC1-[2-[(2S,5R,6R,8R,11S,12S,15S,16S)-5-hydroxy-6-methoxy-2,16-dimethyl-15-pentacyclo[9.7.0.02,8.05,7.012,16]octadec-1(18)-enyl]-2-oxoethyl]pyrazole-4-carbonitrile
SMILESCOC1C2[C@H]3CC[C@@H]4C(=CC[C@]5(C)[C@@H](C(=O)Cn6cc(C#N)cn6)CC[C@@H]45)[C@@]3(C)CC[C@]12O
InChIInChI=1S/C27H35N3O3/c1-25-9-8-19-17(4-5-21-23-24(33-3)27(23,32)11-10-26(19,21)2)18(25)6-7-20(25)22(31)15-30-14-16(12-28)13-29-30/h8,13-14,17-18,20-21,23-24,32H,4-7,9-11,15H2,1-3H3/t17-,18-,20+,21+,23?,24?,25-,26+,27+/m0/s1
InChIKeyMVMOJRKXIPIZEF-QRRDNQLFSA-N
MW449.60 g/mol
LogP3.89
Rot. Bonds4

About 1-[2-[(2S,5R,6R,8R,11S,12S,15S,16S)-5-hydroxy-6-methoxy-2,16-dimethyl-15-pentacyclo[9.7.0.02,8.05,7.012,16]octadec-1(18)-enyl]-2-oxoethyl]pyrazole-4-carbonitrile

1-[2-[(2S,5R,6R,8R,11S,12S,15S,16S)-5-hydroxy-6-methoxy-2,16-dimethyl-15-pentacyclo[9.7.0.02,8.05,7.012,16]octadec-1(18)-enyl]-2-oxoethyl]pyrazole-4-carbonitrile (PubChem CID 163789570) has the molecular formula C27H35N3O3 and a molecular weight of 449.60 g/mol. Its IUPAC name is 1-[2-[(2S,5R,6R,8R,11S,12S,15S,16S)-5-hydroxy-6-methoxy-2,16-dimethyl-15-pentacyclo[9.7.0.02,8.05,7.012,16]octadec-1(18)-enyl]-2-oxoethyl]pyrazole-4-carbonitrile.

Molecular Properties

Compound Name1-[2-[(2S,5R,6R,8R,11S,12S,15S,16S)-5-hydroxy-6-methoxy-2,16-dimethyl-15-pentacyclo[9.7.0.02,8.05,7.012,16]octadec-1(18)-enyl]-2-oxoethyl]pyrazole-4-carbonitrile
PubChem CID163789570
Molecular FormulaC27H35N3O3
Molecular Weight449.60 g/mol
Exact Mass449.27
IUPAC Name1-[2-[(2S,5R,6R,8R,11S,12S,15S,16S)-5-hydroxy-6-methoxy-2,16-dimethyl-15-pentacyclo[9.7.0.02,8.05,7.012,16]octadec-1(18)-enyl]-2-oxoethyl]pyrazole-4-carbonitrile
SMILESCOC1C2[C@H]3CC[C@@H]4C(=CC[C@]5(C)[C@@H](C(=O)Cn6cc(C#N)cn6)CC[C@@H]45)[C@@]3(C)CC[C@]12O
InChIInChI=1S/C27H35N3O3/c1-25-9-8-19-17(4-5-21-23-24(33-3)27(23,32)11-10-26(19,21)2)18(25)6-7-20(25)22(31)15-30-14-16(12-28)13-29-30/h8,13-14,17-18,20-21,23-24,32H,4-7,9-11,15H2,1-3H3/t17-,18-,20+,21+,23?,24?,25-,26+,27+/m0/s1
InChIKeyMVMOJRKXIPIZEF-QRRDNQLFSA-N
XLogP3.89
TPSA88.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.60
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 1-[2-[(2S,5R,6R,8R,11S,12S,15S,16S)-5-hydroxy-6-methoxy-2,16-dimethyl-15-pentacyclo[9.7.0.02,8.05,7.012,16]octadec-1(18)-enyl]-2-oxoethyl]pyrazole-4-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(2S,5R,6R,8R,11S,12S,15S,16S)-5-hydroxy-6-methoxy-2,16-dimethyl-15-pentacyclo[9.7.0.02,8.05,7.012,16]octadec-1(18)-enyl]-2-oxoethyl]pyrazole-4-carbonitrile?
The IUPAC name of 1-[2-[(2S,5R,6R,8R,11S,12S,15S,16S)-5-hydroxy-6-methoxy-2,16-dimethyl-15-pentacyclo[9.7.0.02,8.05,7.012,16]octadec-1(18)-enyl]-2-oxoethyl]pyrazole-4-carbonitrile (CID 163789570) is 1-[2-[(2S,5R,6R,8R,11S,12S,15S,16S)-5-hydroxy-6-methoxy-2,16-dimethyl-15-pentacyclo[9.7.0.02,8.05,7.012,16]octadec-1(18)-enyl]-2-oxoethyl]pyrazole-4-carbonitrile.
What is the SMILES notation for 1-[2-[(2S,5R,6R,8R,11S,12S,15S,16S)-5-hydroxy-6-methoxy-2,16-dimethyl-15-pentacyclo[9.7.0.02,8.05,7.012,16]octadec-1(18)-enyl]-2-oxoethyl]pyrazole-4-carbonitrile?
The canonical SMILES for 1-[2-[(2S,5R,6R,8R,11S,12S,15S,16S)-5-hydroxy-6-methoxy-2,16-dimethyl-15-pentacyclo[9.7.0.02,8.05,7.012,16]octadec-1(18)-enyl]-2-oxoethyl]pyrazole-4-carbonitrile is COC1C2[C@H]3CC[C@@H]4C(=CC[C@]5(C)[C@@H](C(=O)Cn6cc(C#N)cn6)CC[C@@H]45)[C@@]3(C)CC[C@]12O.
What is the InChIKey of 1-[2-[(2S,5R,6R,8R,11S,12S,15S,16S)-5-hydroxy-6-methoxy-2,16-dimethyl-15-pentacyclo[9.7.0.02,8.05,7.012,16]octadec-1(18)-enyl]-2-oxoethyl]pyrazole-4-carbonitrile?
The InChIKey is MVMOJRKXIPIZEF-QRRDNQLFSA-N. The full InChI is InChI=1S/C27H35N3O3/c1-25-9-8-19-17(4-5-21-23-24(33-3)27(23,32)11-10-26(19,21)2)18(25)6-7-20(25)22(31)15-30-14-16(12-28)13-29-30/h8,13-14,17-18,20-21,23-24,32H,4-7,9-11,15H2,1-3H3/t17-,18-,20+,21+,23?,24?,25-,26+,27+/m0/s1.
What are the key properties of 1-[2-[(2S,5R,6R,8R,11S,12S,15S,16S)-5-hydroxy-6-methoxy-2,16-dimethyl-15-pentacyclo[9.7.0.02,8.05,7.012,16]octadec-1(18)-enyl]-2-oxoethyl]pyrazole-4-carbonitrile?
1-[2-[(2S,5R,6R,8R,11S,12S,15S,16S)-5-hydroxy-6-methoxy-2,16-dimethyl-15-pentacyclo[9.7.0.02,8.05,7.012,16]octadec-1(18)-enyl]-2-oxoethyl]pyrazole-4-carbonitrile has a molecular weight of 449.60 g/mol, XLogP of 3.89, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(2S,5R,6R,8R,11S,12S,15S,16S)-5-hydroxy-6-methoxy-2,16-dimethyl-15-pentacyclo[9.7.0.02,8.05,7.012,16]octadec-1(18)-enyl]-2-oxoethyl]pyrazole-4-carbonitrile is sourced from PubChem (CID 163789570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).