(1R,5S,6R,7R,10R,11R,14R,15S,19R,20R)-19-[(2R)-2-amino-2-phenylpropoxy]-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-20-(5-pyridin-4-yl-1,2,4-triazol-1-yl)-17-oxapentacyclo[13.3.3.01,14.02,11.05,10]henicos-2-ene-6-carboxylic acid

C46H63N5O4 — CID 91363729

IUPAC(1R,5S,6R,7R,10R,11R,14R,15S,19R,20R)-19-[(2R)-2-amino-2-phenylpropoxy]-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-20-(5-pyridin-4-yl-1,2,4-triazol-1-yl)-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(C)COC[C@@]4(C3=CC[C@@]2(C)[C@@H]1C(=O)O)[C@@H](OC[C@](C)(N)c1ccccc1)[C@H](n1ncnc1-c1ccncc1)C5
InChIInChI=1S/C46H63N5O4/c1-29(2)30(3)42(5)20-21-43(6)33-14-15-36-41(4)24-35(51-39(49-28-50-51)31-17-22-48-23-18-31)38(55-26-45(8,47)32-12-10-9-11-13-32)46(36,27-54-25-41)34(33)16-19-44(43,7)37(42)40(52)53/h9-13,16-18,22-23,28-30,33,35-38H,14-15,19-21,24-27,47H2,1-8H3,(H,52,53)/t30-,33+,35-,36-,37-,38+,41-,42-,43-,44+,45+,46+/m1/s1
InChIKeyRKGVPLQTTIGZLA-BWMYDZGPSA-N
MW750.04 g/mol
LogP8.73
Rot. Bonds9

About (1R,5S,6R,7R,10R,11R,14R,15S,19R,20R)-19-[(2R)-2-amino-2-phenylpropoxy]-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-20-(5-pyridin-4-yl-1,2,4-triazol-1-yl)-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,19R,20R)-19-[(2R)-2-amino-2-phenylpropoxy]-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-20-(5-pyridin-4-yl-1,2,4-triazol-1-yl)-17-oxapentacyclo[13.3.3.01,14.02,11.05,10]henicos-2-ene-6-carboxylic acid (PubChem CID 91363729) has the molecular formula C46H63N5O4 and a molecular weight of 750.04 g/mol. Its IUPAC name is (1R,5S,6R,7R,10R,11R,14R,15S,19R,20R)-19-[(2R)-2-amino-2-phenylpropoxy]-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-20-(5-pyridin-4-yl-1,2,4-triazol-1-yl)-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,19R,20R)-19-[(2R)-2-amino-2-phenylpropoxy]-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-20-(5-pyridin-4-yl-1,2,4-triazol-1-yl)-17-oxapentacyclo[13.3.3.01,14.02,11.05,10]henicos-2-ene-6-carboxylic acid
PubChem CID91363729
Molecular FormulaC46H63N5O4
Molecular Weight750.04 g/mol
Exact Mass749.49
IUPAC Name(1R,5S,6R,7R,10R,11R,14R,15S,19R,20R)-19-[(2R)-2-amino-2-phenylpropoxy]-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-20-(5-pyridin-4-yl-1,2,4-triazol-1-yl)-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(C)COC[C@@]4(C3=CC[C@@]2(C)[C@@H]1C(=O)O)[C@@H](OC[C@](C)(N)c1ccccc1)[C@H](n1ncnc1-c1ccncc1)C5
InChIInChI=1S/C46H63N5O4/c1-29(2)30(3)42(5)20-21-43(6)33-14-15-36-41(4)24-35(51-39(49-28-50-51)31-17-22-48-23-18-31)38(55-26-45(8,47)32-12-10-9-11-13-32)46(36,27-54-25-41)34(33)16-19-44(43,7)37(42)40(52)53/h9-13,16-18,22-23,28-30,33,35-38H,14-15,19-21,24-27,47H2,1-8H3,(H,52,53)/t30-,33+,35-,36-,37-,38+,41-,42-,43-,44+,45+,46+/m1/s1
InChIKeyRKGVPLQTTIGZLA-BWMYDZGPSA-N
XLogP8.73
TPSA125.38 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500750.04
LogP ≤ 58.73
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,19R,20R)-19-[(2R)-2-amino-2-phenylpropoxy]-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-20-(5-pyridin-4-yl-1,2,4-triazol-1-yl)-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,19R,20R)-19-[(2R)-2-amino-2-phenylpropoxy]-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-20-(5-pyridin-4-yl-1,2,4-triazol-1-yl)-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,19R,20R)-19-[(2R)-2-amino-2-phenylpropoxy]-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-20-(5-pyridin-4-yl-1,2,4-triazol-1-yl)-17-oxapentacyclo[13.3.3.01,14.02,11.05,10]henicos-2-ene-6-carboxylic acid (CID 91363729) is (1R,5S,6R,7R,10R,11R,14R,15S,19R,20R)-19-[(2R)-2-amino-2-phenylpropoxy]-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-20-(5-pyridin-4-yl-1,2,4-triazol-1-yl)-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,19R,20R)-19-[(2R)-2-amino-2-phenylpropoxy]-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-20-(5-pyridin-4-yl-1,2,4-triazol-1-yl)-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,19R,20R)-19-[(2R)-2-amino-2-phenylpropoxy]-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-20-(5-pyridin-4-yl-1,2,4-triazol-1-yl)-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(C)COC[C@@]4(C3=CC[C@@]2(C)[C@@H]1C(=O)O)[C@@H](OC[C@](C)(N)c1ccccc1)[C@H](n1ncnc1-c1ccncc1)C5.
What is the InChIKey of (1R,5S,6R,7R,10R,11R,14R,15S,19R,20R)-19-[(2R)-2-amino-2-phenylpropoxy]-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-20-(5-pyridin-4-yl-1,2,4-triazol-1-yl)-17-oxapentacyclo[13.3.3.01,14.02,11.05,10]henicos-2-ene-6-carboxylic acid?
The InChIKey is RKGVPLQTTIGZLA-BWMYDZGPSA-N. The full InChI is InChI=1S/C46H63N5O4/c1-29(2)30(3)42(5)20-21-43(6)33-14-15-36-41(4)24-35(51-39(49-28-50-51)31-17-22-48-23-18-31)38(55-26-45(8,47)32-12-10-9-11-13-32)46(36,27-54-25-41)34(33)16-19-44(43,7)37(42)40(52)53/h9-13,16-18,22-23,28-30,33,35-38H,14-15,19-21,24-27,47H2,1-8H3,(H,52,53)/t30-,33+,35-,36-,37-,38+,41-,42-,43-,44+,45+,46+/m1/s1.
What are the key properties of (1R,5S,6R,7R,10R,11R,14R,15S,19R,20R)-19-[(2R)-2-amino-2-phenylpropoxy]-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-20-(5-pyridin-4-yl-1,2,4-triazol-1-yl)-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,19R,20R)-19-[(2R)-2-amino-2-phenylpropoxy]-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-20-(5-pyridin-4-yl-1,2,4-triazol-1-yl)-17-oxapentacyclo[13.3.3.01,14.02,11.05,10]henicos-2-ene-6-carboxylic acid has a molecular weight of 750.04 g/mol, XLogP of 8.73, 9 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,19R,20R)-19-[(2R)-2-amino-2-phenylpropoxy]-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-20-(5-pyridin-4-yl-1,2,4-triazol-1-yl)-17-oxapentacyclo[13.3.3.01,14.02,11.05,10]henicos-2-ene-6-carboxylic acid is sourced from PubChem (CID 91363729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).