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

C42H69N5O5 — CID 46182546

IUPAC(5S,6R,7R,10R,11R,14R,15R,20R,21R)-21-[(2R)-2-amino-2,3-dimethylbutoxy]-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-20-[5-(propan-2-ylcarbamoyl)-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)NC(=O)c1ncnn1[C@@H]1CC23COC[C@@](C)([C@@H]2CC[C@H]2C3=CC[C@@]3(C)[C@H](C(=O)O)[C@@](C)([C@H](C)C(C)C)CC[C@]23C)[C@H]1OC[C@](C)(N)C(C)C
InChIInChI=1S/C42H69N5O5/c1-24(2)27(7)37(8)17-18-39(10)28-13-14-31-38(9)20-51-22-42(31,29(28)15-16-40(39,11)32(37)36(49)50)19-30(33(38)52-21-41(12,43)25(3)4)47-34(44-23-45-47)35(48)46-26(5)6/h15,23-28,30-33H,13-14,16-22,43H2,1-12H3,(H,46,48)(H,49,50)/t27-,28+,30-,31+,32-,33+,37-,38+,39-,40+,41+,42?/m1/s1
InChIKeyHZORPZDBMQIMDU-OECAWLDMSA-N
MW724.04 g/mol
LogP7.30
Rot. Bonds10

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

(5S,6R,7R,10R,11R,14R,15R,20R,21R)-21-[(2R)-2-amino-2,3-dimethylbutoxy]-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-20-[5-(propan-2-ylcarbamoyl)-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 46182546) has the molecular formula C42H69N5O5 and a molecular weight of 724.04 g/mol. Its IUPAC name is (5S,6R,7R,10R,11R,14R,15R,20R,21R)-21-[(2R)-2-amino-2,3-dimethylbutoxy]-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-20-[5-(propan-2-ylcarbamoyl)-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(5S,6R,7R,10R,11R,14R,15R,20R,21R)-21-[(2R)-2-amino-2,3-dimethylbutoxy]-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-20-[5-(propan-2-ylcarbamoyl)-1,2,4-triazol-1-yl]-17-oxapentacyclo[13.3.3.01,14.02,11.05,10]henicos-2-ene-6-carboxylic acid
PubChem CID46182546
Molecular FormulaC42H69N5O5
Molecular Weight724.04 g/mol
Exact Mass723.53
IUPAC Name(5S,6R,7R,10R,11R,14R,15R,20R,21R)-21-[(2R)-2-amino-2,3-dimethylbutoxy]-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-20-[5-(propan-2-ylcarbamoyl)-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)NC(=O)c1ncnn1[C@@H]1CC23COC[C@@](C)([C@@H]2CC[C@H]2C3=CC[C@@]3(C)[C@H](C(=O)O)[C@@](C)([C@H](C)C(C)C)CC[C@]23C)[C@H]1OC[C@](C)(N)C(C)C
InChIInChI=1S/C42H69N5O5/c1-24(2)27(7)37(8)17-18-39(10)28-13-14-31-38(9)20-51-22-42(31,29(28)15-16-40(39,11)32(37)36(49)50)19-30(33(38)52-21-41(12,43)25(3)4)47-34(44-23-45-47)35(48)46-26(5)6/h15,23-28,30-33H,13-14,16-22,43H2,1-12H3,(H,46,48)(H,49,50)/t27-,28+,30-,31+,32-,33+,37-,38+,39-,40+,41+,42?/m1/s1
InChIKeyHZORPZDBMQIMDU-OECAWLDMSA-N
XLogP7.30
TPSA141.59 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500724.04
LogP ≤ 57.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (5S,6R,7R,10R,11R,14R,15R,20R,21R)-21-[(2R)-2-amino-2,3-dimethylbutoxy]-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-20-[5-(propan-2-ylcarbamoyl)-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 (5S,6R,7R,10R,11R,14R,15R,20R,21R)-21-[(2R)-2-amino-2,3-dimethylbutoxy]-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-20-[5-(propan-2-ylcarbamoyl)-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 (5S,6R,7R,10R,11R,14R,15R,20R,21R)-21-[(2R)-2-amino-2,3-dimethylbutoxy]-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-20-[5-(propan-2-ylcarbamoyl)-1,2,4-triazol-1-yl]-17-oxapentacyclo[13.3.3.01,14.02,11.05,10]henicos-2-ene-6-carboxylic acid (CID 46182546) is (5S,6R,7R,10R,11R,14R,15R,20R,21R)-21-[(2R)-2-amino-2,3-dimethylbutoxy]-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-20-[5-(propan-2-ylcarbamoyl)-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 (5S,6R,7R,10R,11R,14R,15R,20R,21R)-21-[(2R)-2-amino-2,3-dimethylbutoxy]-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-20-[5-(propan-2-ylcarbamoyl)-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 (5S,6R,7R,10R,11R,14R,15R,20R,21R)-21-[(2R)-2-amino-2,3-dimethylbutoxy]-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-20-[5-(propan-2-ylcarbamoyl)-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)NC(=O)c1ncnn1[C@@H]1CC23COC[C@@](C)([C@@H]2CC[C@H]2C3=CC[C@@]3(C)[C@H](C(=O)O)[C@@](C)([C@H](C)C(C)C)CC[C@]23C)[C@H]1OC[C@](C)(N)C(C)C.
What is the InChIKey of (5S,6R,7R,10R,11R,14R,15R,20R,21R)-21-[(2R)-2-amino-2,3-dimethylbutoxy]-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-20-[5-(propan-2-ylcarbamoyl)-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 HZORPZDBMQIMDU-OECAWLDMSA-N. The full InChI is InChI=1S/C42H69N5O5/c1-24(2)27(7)37(8)17-18-39(10)28-13-14-31-38(9)20-51-22-42(31,29(28)15-16-40(39,11)32(37)36(49)50)19-30(33(38)52-21-41(12,43)25(3)4)47-34(44-23-45-47)35(48)46-26(5)6/h15,23-28,30-33H,13-14,16-22,43H2,1-12H3,(H,46,48)(H,49,50)/t27-,28+,30-,31+,32-,33+,37-,38+,39-,40+,41+,42?/m1/s1.
What are the key properties of (5S,6R,7R,10R,11R,14R,15R,20R,21R)-21-[(2R)-2-amino-2,3-dimethylbutoxy]-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-20-[5-(propan-2-ylcarbamoyl)-1,2,4-triazol-1-yl]-17-oxapentacyclo[13.3.3.01,14.02,11.05,10]henicos-2-ene-6-carboxylic acid?
(5S,6R,7R,10R,11R,14R,15R,20R,21R)-21-[(2R)-2-amino-2,3-dimethylbutoxy]-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-20-[5-(propan-2-ylcarbamoyl)-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 724.04 g/mol, XLogP of 7.30, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,6R,7R,10R,11R,14R,15R,20R,21R)-21-[(2R)-2-amino-2,3-dimethylbutoxy]-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-20-[5-(propan-2-ylcarbamoyl)-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 46182546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).