(1R,5S,6R,7R,10R,11R,14R,15S,20R,21R)-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-20-(5-pyridin-4-yl-1,2,4-triazol-1-yl)-21-[[(2S)-pyrrolidin-2-yl]methoxy]-17-oxapentacyclo[13.3.3.01,14.02,11.05,10]henicos-2-ene-6-carboxylic acid

C42H61N5O4 — CID 59312578

IUPAC(1R,5S,6R,7R,10R,11R,14R,15S,20R,21R)-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-20-(5-pyridin-4-yl-1,2,4-triazol-1-yl)-21-[[(2S)-pyrrolidin-2-yl]methoxy]-17-oxapentacyclo[13.3.3.01,14.02,11.05,10]henicos-2-ene-6-carboxylic acid
SMILESCC(C)[C@@H](C)[C@@]1(C)CC[C@]2(C)[C@H]3CC[C@@H]4[C@@]5(COC[C@@]4(C)[C@@H](OC[C@@H]4CCCN4)[C@H](n4ncnc4-c4ccncc4)C5)C3=CC[C@@]2(C)[C@@H]1C(=O)O
InChIInChI=1S/C42H61N5O4/c1-26(2)27(3)38(4)16-17-40(6)30-10-11-33-39(5)23-50-24-42(33,31(30)12-15-41(40,7)34(38)37(48)49)21-32(35(39)51-22-29-9-8-18-44-29)47-36(45-25-46-47)28-13-19-43-20-14-28/h12-14,19-20,25-27,29-30,32-35,44H,8-11,15-18,21-24H2,1-7H3,(H,48,49)/t27-,29+,30+,32-,33+,34-,35+,38-,39-,40-,41+,42+/m1/s1
InChIKeyGQGZKTYWGITQBN-CUINCDKWSA-N
MW699.98 g/mol
LogP7.61
Rot. Bonds8

About (1R,5S,6R,7R,10R,11R,14R,15S,20R,21R)-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-20-(5-pyridin-4-yl-1,2,4-triazol-1-yl)-21-[[(2S)-pyrrolidin-2-yl]methoxy]-17-oxapentacyclo[13.3.3.01,14.02,11.05,10]henicos-2-ene-6-carboxylic acid

(1R,5S,6R,7R,10R,11R,14R,15S,20R,21R)-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-20-(5-pyridin-4-yl-1,2,4-triazol-1-yl)-21-[[(2S)-pyrrolidin-2-yl]methoxy]-17-oxapentacyclo[13.3.3.01,14.02,11.05,10]henicos-2-ene-6-carboxylic acid (PubChem CID 59312578) has the molecular formula C42H61N5O4 and a molecular weight of 699.98 g/mol. Its IUPAC name is (1R,5S,6R,7R,10R,11R,14R,15S,20R,21R)-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-20-(5-pyridin-4-yl-1,2,4-triazol-1-yl)-21-[[(2S)-pyrrolidin-2-yl]methoxy]-17-oxapentacyclo[13.3.3.01,14.02,11.05,10]henicos-2-ene-6-carboxylic acid.

Molecular Properties

Compound Name(1R,5S,6R,7R,10R,11R,14R,15S,20R,21R)-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-20-(5-pyridin-4-yl-1,2,4-triazol-1-yl)-21-[[(2S)-pyrrolidin-2-yl]methoxy]-17-oxapentacyclo[13.3.3.01,14.02,11.05,10]henicos-2-ene-6-carboxylic acid
PubChem CID59312578
Molecular FormulaC42H61N5O4
Molecular Weight699.98 g/mol
Exact Mass699.47
IUPAC Name(1R,5S,6R,7R,10R,11R,14R,15S,20R,21R)-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-20-(5-pyridin-4-yl-1,2,4-triazol-1-yl)-21-[[(2S)-pyrrolidin-2-yl]methoxy]-17-oxapentacyclo[13.3.3.01,14.02,11.05,10]henicos-2-ene-6-carboxylic acid
SMILESCC(C)[C@@H](C)[C@@]1(C)CC[C@]2(C)[C@H]3CC[C@@H]4[C@@]5(COC[C@@]4(C)[C@@H](OC[C@@H]4CCCN4)[C@H](n4ncnc4-c4ccncc4)C5)C3=CC[C@@]2(C)[C@@H]1C(=O)O
InChIInChI=1S/C42H61N5O4/c1-26(2)27(3)38(4)16-17-40(6)30-10-11-33-39(5)23-50-24-42(33,31(30)12-15-41(40,7)34(38)37(48)49)21-32(35(39)51-22-29-9-8-18-44-29)47-36(45-25-46-47)28-13-19-43-20-14-28/h12-14,19-20,25-27,29-30,32-35,44H,8-11,15-18,21-24H2,1-7H3,(H,48,49)/t27-,29+,30+,32-,33+,34-,35+,38-,39-,40-,41+,42+/m1/s1
InChIKeyGQGZKTYWGITQBN-CUINCDKWSA-N
XLogP7.61
TPSA111.39 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500699.98
LogP ≤ 57.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (1R,5S,6R,7R,10R,11R,14R,15S,20R,21R)-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-20-(5-pyridin-4-yl-1,2,4-triazol-1-yl)-21-[[(2S)-pyrrolidin-2-yl]methoxy]-17-oxapentacyclo[13.3.3.01,14.02,11.05,10]henicos-2-ene-6-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,5S,6R,7R,10R,11R,14R,15S,20R,21R)-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-20-(5-pyridin-4-yl-1,2,4-triazol-1-yl)-21-[[(2S)-pyrrolidin-2-yl]methoxy]-17-oxapentacyclo[13.3.3.01,14.02,11.05,10]henicos-2-ene-6-carboxylic acid?
The IUPAC name of (1R,5S,6R,7R,10R,11R,14R,15S,20R,21R)-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-20-(5-pyridin-4-yl-1,2,4-triazol-1-yl)-21-[[(2S)-pyrrolidin-2-yl]methoxy]-17-oxapentacyclo[13.3.3.01,14.02,11.05,10]henicos-2-ene-6-carboxylic acid (CID 59312578) is (1R,5S,6R,7R,10R,11R,14R,15S,20R,21R)-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-20-(5-pyridin-4-yl-1,2,4-triazol-1-yl)-21-[[(2S)-pyrrolidin-2-yl]methoxy]-17-oxapentacyclo[13.3.3.01,14.02,11.05,10]henicos-2-ene-6-carboxylic acid.
What is the SMILES notation for (1R,5S,6R,7R,10R,11R,14R,15S,20R,21R)-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-20-(5-pyridin-4-yl-1,2,4-triazol-1-yl)-21-[[(2S)-pyrrolidin-2-yl]methoxy]-17-oxapentacyclo[13.3.3.01,14.02,11.05,10]henicos-2-ene-6-carboxylic acid?
The canonical SMILES for (1R,5S,6R,7R,10R,11R,14R,15S,20R,21R)-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-20-(5-pyridin-4-yl-1,2,4-triazol-1-yl)-21-[[(2S)-pyrrolidin-2-yl]methoxy]-17-oxapentacyclo[13.3.3.01,14.02,11.05,10]henicos-2-ene-6-carboxylic acid is CC(C)[C@@H](C)[C@@]1(C)CC[C@]2(C)[C@H]3CC[C@@H]4[C@@]5(COC[C@@]4(C)[C@@H](OC[C@@H]4CCCN4)[C@H](n4ncnc4-c4ccncc4)C5)C3=CC[C@@]2(C)[C@@H]1C(=O)O.
What is the InChIKey of (1R,5S,6R,7R,10R,11R,14R,15S,20R,21R)-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-20-(5-pyridin-4-yl-1,2,4-triazol-1-yl)-21-[[(2S)-pyrrolidin-2-yl]methoxy]-17-oxapentacyclo[13.3.3.01,14.02,11.05,10]henicos-2-ene-6-carboxylic acid?
The InChIKey is GQGZKTYWGITQBN-CUINCDKWSA-N. The full InChI is InChI=1S/C42H61N5O4/c1-26(2)27(3)38(4)16-17-40(6)30-10-11-33-39(5)23-50-24-42(33,31(30)12-15-41(40,7)34(38)37(48)49)21-32(35(39)51-22-29-9-8-18-44-29)47-36(45-25-46-47)28-13-19-43-20-14-28/h12-14,19-20,25-27,29-30,32-35,44H,8-11,15-18,21-24H2,1-7H3,(H,48,49)/t27-,29+,30+,32-,33+,34-,35+,38-,39-,40-,41+,42+/m1/s1.
What are the key properties of (1R,5S,6R,7R,10R,11R,14R,15S,20R,21R)-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-20-(5-pyridin-4-yl-1,2,4-triazol-1-yl)-21-[[(2S)-pyrrolidin-2-yl]methoxy]-17-oxapentacyclo[13.3.3.01,14.02,11.05,10]henicos-2-ene-6-carboxylic acid?
(1R,5S,6R,7R,10R,11R,14R,15S,20R,21R)-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-20-(5-pyridin-4-yl-1,2,4-triazol-1-yl)-21-[[(2S)-pyrrolidin-2-yl]methoxy]-17-oxapentacyclo[13.3.3.01,14.02,11.05,10]henicos-2-ene-6-carboxylic acid has a molecular weight of 699.98 g/mol, XLogP of 7.61, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S,6R,7R,10R,11R,14R,15S,20R,21R)-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-20-(5-pyridin-4-yl-1,2,4-triazol-1-yl)-21-[[(2S)-pyrrolidin-2-yl]methoxy]-17-oxapentacyclo[13.3.3.01,14.02,11.05,10]henicos-2-ene-6-carboxylic acid is sourced from PubChem (CID 59312578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).