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

C39H64N6O5 — CID 67736203

IUPAC(1R,5S,6R,7R,10R,11R,14R,15R,20R,21R)-20-(4-amino-5-carbamoyltriazol-2-yl)-21-[(2R)-2-amino-2,3-dimethylbutoxy]-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-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(COC[C@]4(C)[C@@H](OC[C@](C)(N)C(C)C)[C@H](n4nc(N)c(C(N)=O)n4)C5)C3=CC[C@@]2(C)[C@@H]1C(=O)O
InChIInChI=1S/C39H64N6O5/c1-21(2)23(5)34(6)15-16-36(8)24-11-12-27-35(7)18-49-20-39(27,25(24)13-14-37(36,9)29(34)33(47)48)17-26(30(35)50-19-38(10,42)22(3)4)45-43-28(32(41)46)31(40)44-45/h13,21-24,26-27,29-30H,11-12,14-20,42H2,1-10H3,(H2,40,44)(H2,41,46)(H,47,48)/t23-,24+,26-,27+,29-,30+,34-,35+,36-,37+,38+,39+/m1/s1
InChIKeyPWDVXVDPVABXDY-FOVGNTSJSA-N
MW696.98 g/mol
LogP5.85
Rot. Bonds9

About (1R,5S,6R,7R,10R,11R,14R,15R,20R,21R)-20-(4-amino-5-carbamoyltriazol-2-yl)-21-[(2R)-2-amino-2,3-dimethylbutoxy]-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-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,15R,20R,21R)-20-(4-amino-5-carbamoyltriazol-2-yl)-21-[(2R)-2-amino-2,3-dimethylbutoxy]-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-17-oxapentacyclo[13.3.3.01,14.02,11.05,10]henicos-2-ene-6-carboxylic acid (PubChem CID 67736203) has the molecular formula C39H64N6O5 and a molecular weight of 696.98 g/mol. Its IUPAC name is (1R,5S,6R,7R,10R,11R,14R,15R,20R,21R)-20-(4-amino-5-carbamoyltriazol-2-yl)-21-[(2R)-2-amino-2,3-dimethylbutoxy]-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-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,15R,20R,21R)-20-(4-amino-5-carbamoyltriazol-2-yl)-21-[(2R)-2-amino-2,3-dimethylbutoxy]-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-17-oxapentacyclo[13.3.3.01,14.02,11.05,10]henicos-2-ene-6-carboxylic acid
PubChem CID67736203
Molecular FormulaC39H64N6O5
Molecular Weight696.98 g/mol
Exact Mass696.49
IUPAC Name(1R,5S,6R,7R,10R,11R,14R,15R,20R,21R)-20-(4-amino-5-carbamoyltriazol-2-yl)-21-[(2R)-2-amino-2,3-dimethylbutoxy]-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-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(COC[C@]4(C)[C@@H](OC[C@](C)(N)C(C)C)[C@H](n4nc(N)c(C(N)=O)n4)C5)C3=CC[C@@]2(C)[C@@H]1C(=O)O
InChIInChI=1S/C39H64N6O5/c1-21(2)23(5)34(6)15-16-36(8)24-11-12-27-35(7)18-49-20-39(27,25(24)13-14-37(36,9)29(34)33(47)48)17-26(30(35)50-19-38(10,42)22(3)4)45-43-28(32(41)46)31(40)44-45/h13,21-24,26-27,29-30H,11-12,14-20,42H2,1-10H3,(H2,40,44)(H2,41,46)(H,47,48)/t23-,24+,26-,27+,29-,30+,34-,35+,36-,37+,38+,39+/m1/s1
InChIKeyPWDVXVDPVABXDY-FOVGNTSJSA-N
XLogP5.85
TPSA181.60 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500696.98
LogP ≤ 55.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (1R,5S,6R,7R,10R,11R,14R,15R,20R,21R)-20-(4-amino-5-carbamoyltriazol-2-yl)-21-[(2R)-2-amino-2,3-dimethylbutoxy]-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-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,15R,20R,21R)-20-(4-amino-5-carbamoyltriazol-2-yl)-21-[(2R)-2-amino-2,3-dimethylbutoxy]-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-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,15R,20R,21R)-20-(4-amino-5-carbamoyltriazol-2-yl)-21-[(2R)-2-amino-2,3-dimethylbutoxy]-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-17-oxapentacyclo[13.3.3.01,14.02,11.05,10]henicos-2-ene-6-carboxylic acid (CID 67736203) is (1R,5S,6R,7R,10R,11R,14R,15R,20R,21R)-20-(4-amino-5-carbamoyltriazol-2-yl)-21-[(2R)-2-amino-2,3-dimethylbutoxy]-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-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,15R,20R,21R)-20-(4-amino-5-carbamoyltriazol-2-yl)-21-[(2R)-2-amino-2,3-dimethylbutoxy]-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-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,15R,20R,21R)-20-(4-amino-5-carbamoyltriazol-2-yl)-21-[(2R)-2-amino-2,3-dimethylbutoxy]-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-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(COC[C@]4(C)[C@@H](OC[C@](C)(N)C(C)C)[C@H](n4nc(N)c(C(N)=O)n4)C5)C3=CC[C@@]2(C)[C@@H]1C(=O)O.
What is the InChIKey of (1R,5S,6R,7R,10R,11R,14R,15R,20R,21R)-20-(4-amino-5-carbamoyltriazol-2-yl)-21-[(2R)-2-amino-2,3-dimethylbutoxy]-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-17-oxapentacyclo[13.3.3.01,14.02,11.05,10]henicos-2-ene-6-carboxylic acid?
The InChIKey is PWDVXVDPVABXDY-FOVGNTSJSA-N. The full InChI is InChI=1S/C39H64N6O5/c1-21(2)23(5)34(6)15-16-36(8)24-11-12-27-35(7)18-49-20-39(27,25(24)13-14-37(36,9)29(34)33(47)48)17-26(30(35)50-19-38(10,42)22(3)4)45-43-28(32(41)46)31(40)44-45/h13,21-24,26-27,29-30H,11-12,14-20,42H2,1-10H3,(H2,40,44)(H2,41,46)(H,47,48)/t23-,24+,26-,27+,29-,30+,34-,35+,36-,37+,38+,39+/m1/s1.
What are the key properties of (1R,5S,6R,7R,10R,11R,14R,15R,20R,21R)-20-(4-amino-5-carbamoyltriazol-2-yl)-21-[(2R)-2-amino-2,3-dimethylbutoxy]-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-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,15R,20R,21R)-20-(4-amino-5-carbamoyltriazol-2-yl)-21-[(2R)-2-amino-2,3-dimethylbutoxy]-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-17-oxapentacyclo[13.3.3.01,14.02,11.05,10]henicos-2-ene-6-carboxylic acid has a molecular weight of 696.98 g/mol, XLogP of 5.85, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S,6R,7R,10R,11R,14R,15R,20R,21R)-20-(4-amino-5-carbamoyltriazol-2-yl)-21-[(2R)-2-amino-2,3-dimethylbutoxy]-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-17-oxapentacyclo[13.3.3.01,14.02,11.05,10]henicos-2-ene-6-carboxylic acid is sourced from PubChem (CID 67736203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).