2-[(1S,2S,6R,14R,15R,16R)-17-acetyl-5-(cyclopropylmethyl)-11,15-dihydroxy-13-oxa-5,17-diazahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-16-yl]-N-phenylacetamide;benzoic acid

C38H41N3O7 — CID 73352010

IUPAC2-[(1S,2S,6R,14R,15R,16R)-17-acetyl-5-(cyclopropylmethyl)-11,15-dihydroxy-13-oxa-5,17-diazahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-16-yl]-N-phenylacetamide;benzoic acid
SMILESCC(=O)N1[C@H](CC(=O)Nc2ccccc2)[C@]2(O)CC[C@]13[C@H]1Cc4ccc(O)c5c4[C@]3(CCN1CC1CC1)[C@H]2O5.O=C(O)c1ccccc1
InChIInChI=1S/C31H35N3O5.C7H6O2/c1-18(35)34-23(16-25(37)32-21-5-3-2-4-6-21)30(38)11-12-31(34)24-15-20-9-10-22(36)27-26(20)29(31,28(30)39-27)13-14-33(24)17-19-7-8-19;8-7(9)6-4-2-1-3-5-6/h2-6,9-10,19,23-24,28,36,38H,7-8,11-17H2,1H3,(H,32,37);1-5H,(H,8,9)/t23-,24-,28-,29-,30-,31-;/m1./s1
InChIKeyMYODBFDFOZCQQY-VIINOKDESA-N
MW651.76 g/mol
LogP4.34
Rot. Bonds6

About 2-[(1S,2S,6R,14R,15R,16R)-17-acetyl-5-(cyclopropylmethyl)-11,15-dihydroxy-13-oxa-5,17-diazahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-16-yl]-N-phenylacetamide;benzoic acid

2-[(1S,2S,6R,14R,15R,16R)-17-acetyl-5-(cyclopropylmethyl)-11,15-dihydroxy-13-oxa-5,17-diazahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-16-yl]-N-phenylacetamide;benzoic acid (PubChem CID 73352010) has the molecular formula C38H41N3O7 and a molecular weight of 651.76 g/mol. Its IUPAC name is 2-[(1S,2S,6R,14R,15R,16R)-17-acetyl-5-(cyclopropylmethyl)-11,15-dihydroxy-13-oxa-5,17-diazahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-16-yl]-N-phenylacetamide;benzoic acid.

Molecular Properties

Compound Name2-[(1S,2S,6R,14R,15R,16R)-17-acetyl-5-(cyclopropylmethyl)-11,15-dihydroxy-13-oxa-5,17-diazahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-16-yl]-N-phenylacetamide;benzoic acid
PubChem CID73352010
Molecular FormulaC38H41N3O7
Molecular Weight651.76 g/mol
Exact Mass651.29
IUPAC Name2-[(1S,2S,6R,14R,15R,16R)-17-acetyl-5-(cyclopropylmethyl)-11,15-dihydroxy-13-oxa-5,17-diazahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-16-yl]-N-phenylacetamide;benzoic acid
SMILESCC(=O)N1[C@H](CC(=O)Nc2ccccc2)[C@]2(O)CC[C@]13[C@H]1Cc4ccc(O)c5c4[C@]3(CCN1CC1CC1)[C@H]2O5.O=C(O)c1ccccc1
InChIInChI=1S/C31H35N3O5.C7H6O2/c1-18(35)34-23(16-25(37)32-21-5-3-2-4-6-21)30(38)11-12-31(34)24-15-20-9-10-22(36)27-26(20)29(31,28(30)39-27)13-14-33(24)17-19-7-8-19;8-7(9)6-4-2-1-3-5-6/h2-6,9-10,19,23-24,28,36,38H,7-8,11-17H2,1H3,(H,32,37);1-5H,(H,8,9)/t23-,24-,28-,29-,30-,31-;/m1./s1
InChIKeyMYODBFDFOZCQQY-VIINOKDESA-N
XLogP4.34
TPSA139.64 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500651.76
LogP ≤ 54.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 2-[(1S,2S,6R,14R,15R,16R)-17-acetyl-5-(cyclopropylmethyl)-11,15-dihydroxy-13-oxa-5,17-diazahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-16-yl]-N-phenylacetamide;benzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(1S,2S,6R,14R,15R,16R)-17-acetyl-5-(cyclopropylmethyl)-11,15-dihydroxy-13-oxa-5,17-diazahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-16-yl]-N-phenylacetamide;benzoic acid?
The IUPAC name of 2-[(1S,2S,6R,14R,15R,16R)-17-acetyl-5-(cyclopropylmethyl)-11,15-dihydroxy-13-oxa-5,17-diazahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-16-yl]-N-phenylacetamide;benzoic acid (CID 73352010) is 2-[(1S,2S,6R,14R,15R,16R)-17-acetyl-5-(cyclopropylmethyl)-11,15-dihydroxy-13-oxa-5,17-diazahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-16-yl]-N-phenylacetamide;benzoic acid.
What is the SMILES notation for 2-[(1S,2S,6R,14R,15R,16R)-17-acetyl-5-(cyclopropylmethyl)-11,15-dihydroxy-13-oxa-5,17-diazahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-16-yl]-N-phenylacetamide;benzoic acid?
The canonical SMILES for 2-[(1S,2S,6R,14R,15R,16R)-17-acetyl-5-(cyclopropylmethyl)-11,15-dihydroxy-13-oxa-5,17-diazahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-16-yl]-N-phenylacetamide;benzoic acid is CC(=O)N1[C@H](CC(=O)Nc2ccccc2)[C@]2(O)CC[C@]13[C@H]1Cc4ccc(O)c5c4[C@]3(CCN1CC1CC1)[C@H]2O5.O=C(O)c1ccccc1.
What is the InChIKey of 2-[(1S,2S,6R,14R,15R,16R)-17-acetyl-5-(cyclopropylmethyl)-11,15-dihydroxy-13-oxa-5,17-diazahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-16-yl]-N-phenylacetamide;benzoic acid?
The InChIKey is MYODBFDFOZCQQY-VIINOKDESA-N. The full InChI is InChI=1S/C31H35N3O5.C7H6O2/c1-18(35)34-23(16-25(37)32-21-5-3-2-4-6-21)30(38)11-12-31(34)24-15-20-9-10-22(36)27-26(20)29(31,28(30)39-27)13-14-33(24)17-19-7-8-19;8-7(9)6-4-2-1-3-5-6/h2-6,9-10,19,23-24,28,36,38H,7-8,11-17H2,1H3,(H,32,37);1-5H,(H,8,9)/t23-,24-,28-,29-,30-,31-;/m1./s1.
What are the key properties of 2-[(1S,2S,6R,14R,15R,16R)-17-acetyl-5-(cyclopropylmethyl)-11,15-dihydroxy-13-oxa-5,17-diazahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-16-yl]-N-phenylacetamide;benzoic acid?
2-[(1S,2S,6R,14R,15R,16R)-17-acetyl-5-(cyclopropylmethyl)-11,15-dihydroxy-13-oxa-5,17-diazahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-16-yl]-N-phenylacetamide;benzoic acid has a molecular weight of 651.76 g/mol, XLogP of 4.34, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,2S,6R,14R,15R,16R)-17-acetyl-5-(cyclopropylmethyl)-11,15-dihydroxy-13-oxa-5,17-diazahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-16-yl]-N-phenylacetamide;benzoic acid is sourced from PubChem (CID 73352010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).