ethyl (1S,6S,11R,14R,15S,18S,23R)-8-cyano-6,14,15,21,21-pentamethyl-9-oxospiro[2-azahexacyclo[13.8.0.01,3.05,14.06,11.018,23]tricosa-2,4,7-triene-10,1'-cyclopropane]-18-carboxylate

C33H42N2O3 — CID 163771670

IUPACethyl (1S,6S,11R,14R,15S,18S,23R)-8-cyano-6,14,15,21,21-pentamethyl-9-oxospiro[2-azahexacyclo[13.8.0.01,3.05,14.06,11.018,23]tricosa-2,4,7-triene-10,1'-cyclopropane]-18-carboxylate
SMILESCCOC(=O)[C@]12CCC(C)(C)C[C@H]1[C@@]13N=C1C=C1[C@@]4(C)C=C(C#N)C(=O)C5(CC5)[C@@H]4CC[C@@]1(C)[C@]3(C)CC2
InChIInChI=1S/C33H42N2O3/c1-7-38-26(37)32-12-10-27(2,3)18-23(32)33-24(35-33)16-22-28(4)17-20(19-34)25(36)31(14-15-31)21(28)8-9-29(22,5)30(33,6)11-13-32/h16-17,21,23H,7-15,18H2,1-6H3/t21-,23-,28+,29-,30+,32+,33-/m1/s1
InChIKeyMGZJXDQYJNNKIS-DGNLISSESA-N
MW514.71 g/mol
LogP6.53
Rot. Bonds2

About ethyl (1S,6S,11R,14R,15S,18S,23R)-8-cyano-6,14,15,21,21-pentamethyl-9-oxospiro[2-azahexacyclo[13.8.0.01,3.05,14.06,11.018,23]tricosa-2,4,7-triene-10,1'-cyclopropane]-18-carboxylate

ethyl (1S,6S,11R,14R,15S,18S,23R)-8-cyano-6,14,15,21,21-pentamethyl-9-oxospiro[2-azahexacyclo[13.8.0.01,3.05,14.06,11.018,23]tricosa-2,4,7-triene-10,1'-cyclopropane]-18-carboxylate (PubChem CID 163771670) has the molecular formula C33H42N2O3 and a molecular weight of 514.71 g/mol. Its IUPAC name is ethyl (1S,6S,11R,14R,15S,18S,23R)-8-cyano-6,14,15,21,21-pentamethyl-9-oxospiro[2-azahexacyclo[13.8.0.01,3.05,14.06,11.018,23]tricosa-2,4,7-triene-10,1'-cyclopropane]-18-carboxylate.

Molecular Properties

Compound Nameethyl (1S,6S,11R,14R,15S,18S,23R)-8-cyano-6,14,15,21,21-pentamethyl-9-oxospiro[2-azahexacyclo[13.8.0.01,3.05,14.06,11.018,23]tricosa-2,4,7-triene-10,1'-cyclopropane]-18-carboxylate
PubChem CID163771670
Molecular FormulaC33H42N2O3
Molecular Weight514.71 g/mol
Exact Mass514.32
IUPAC Nameethyl (1S,6S,11R,14R,15S,18S,23R)-8-cyano-6,14,15,21,21-pentamethyl-9-oxospiro[2-azahexacyclo[13.8.0.01,3.05,14.06,11.018,23]tricosa-2,4,7-triene-10,1'-cyclopropane]-18-carboxylate
SMILESCCOC(=O)[C@]12CCC(C)(C)C[C@H]1[C@@]13N=C1C=C1[C@@]4(C)C=C(C#N)C(=O)C5(CC5)[C@@H]4CC[C@@]1(C)[C@]3(C)CC2
InChIInChI=1S/C33H42N2O3/c1-7-38-26(37)32-12-10-27(2,3)18-23(32)33-24(35-33)16-22-28(4)17-20(19-34)25(36)31(14-15-31)21(28)8-9-29(22,5)30(33,6)11-13-32/h16-17,21,23H,7-15,18H2,1-6H3/t21-,23-,28+,29-,30+,32+,33-/m1/s1
InChIKeyMGZJXDQYJNNKIS-DGNLISSESA-N
XLogP6.53
TPSA79.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.71
LogP ≤ 56.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze ethyl (1S,6S,11R,14R,15S,18S,23R)-8-cyano-6,14,15,21,21-pentamethyl-9-oxospiro[2-azahexacyclo[13.8.0.01,3.05,14.06,11.018,23]tricosa-2,4,7-triene-10,1'-cyclopropane]-18-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (1S,6S,11R,14R,15S,18S,23R)-8-cyano-6,14,15,21,21-pentamethyl-9-oxospiro[2-azahexacyclo[13.8.0.01,3.05,14.06,11.018,23]tricosa-2,4,7-triene-10,1'-cyclopropane]-18-carboxylate?
The IUPAC name of ethyl (1S,6S,11R,14R,15S,18S,23R)-8-cyano-6,14,15,21,21-pentamethyl-9-oxospiro[2-azahexacyclo[13.8.0.01,3.05,14.06,11.018,23]tricosa-2,4,7-triene-10,1'-cyclopropane]-18-carboxylate (CID 163771670) is ethyl (1S,6S,11R,14R,15S,18S,23R)-8-cyano-6,14,15,21,21-pentamethyl-9-oxospiro[2-azahexacyclo[13.8.0.01,3.05,14.06,11.018,23]tricosa-2,4,7-triene-10,1'-cyclopropane]-18-carboxylate.
What is the SMILES notation for ethyl (1S,6S,11R,14R,15S,18S,23R)-8-cyano-6,14,15,21,21-pentamethyl-9-oxospiro[2-azahexacyclo[13.8.0.01,3.05,14.06,11.018,23]tricosa-2,4,7-triene-10,1'-cyclopropane]-18-carboxylate?
The canonical SMILES for ethyl (1S,6S,11R,14R,15S,18S,23R)-8-cyano-6,14,15,21,21-pentamethyl-9-oxospiro[2-azahexacyclo[13.8.0.01,3.05,14.06,11.018,23]tricosa-2,4,7-triene-10,1'-cyclopropane]-18-carboxylate is CCOC(=O)[C@]12CCC(C)(C)C[C@H]1[C@@]13N=C1C=C1[C@@]4(C)C=C(C#N)C(=O)C5(CC5)[C@@H]4CC[C@@]1(C)[C@]3(C)CC2.
What is the InChIKey of ethyl (1S,6S,11R,14R,15S,18S,23R)-8-cyano-6,14,15,21,21-pentamethyl-9-oxospiro[2-azahexacyclo[13.8.0.01,3.05,14.06,11.018,23]tricosa-2,4,7-triene-10,1'-cyclopropane]-18-carboxylate?
The InChIKey is MGZJXDQYJNNKIS-DGNLISSESA-N. The full InChI is InChI=1S/C33H42N2O3/c1-7-38-26(37)32-12-10-27(2,3)18-23(32)33-24(35-33)16-22-28(4)17-20(19-34)25(36)31(14-15-31)21(28)8-9-29(22,5)30(33,6)11-13-32/h16-17,21,23H,7-15,18H2,1-6H3/t21-,23-,28+,29-,30+,32+,33-/m1/s1.
What are the key properties of ethyl (1S,6S,11R,14R,15S,18S,23R)-8-cyano-6,14,15,21,21-pentamethyl-9-oxospiro[2-azahexacyclo[13.8.0.01,3.05,14.06,11.018,23]tricosa-2,4,7-triene-10,1'-cyclopropane]-18-carboxylate?
ethyl (1S,6S,11R,14R,15S,18S,23R)-8-cyano-6,14,15,21,21-pentamethyl-9-oxospiro[2-azahexacyclo[13.8.0.01,3.05,14.06,11.018,23]tricosa-2,4,7-triene-10,1'-cyclopropane]-18-carboxylate has a molecular weight of 514.71 g/mol, XLogP of 6.53, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1S,6S,11R,14R,15S,18S,23R)-8-cyano-6,14,15,21,21-pentamethyl-9-oxospiro[2-azahexacyclo[13.8.0.01,3.05,14.06,11.018,23]tricosa-2,4,7-triene-10,1'-cyclopropane]-18-carboxylate is sourced from PubChem (CID 163771670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).