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

C37H39N3O7 — CID 73352009

IUPAC(1S,2R,6R,14R,15R,16R)-17-acetyl-5-(cyclopropylmethyl)-11,15-dihydroxy-N-phenyl-13-oxa-5,17-diazahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-triene-16-carboxamide;benzoic acid
SMILESCC(=O)N1[C@@H](C(=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/C30H33N3O5.C7H6O2/c1-17(34)33-25(26(36)31-20-5-3-2-4-6-20)29(37)11-12-30(33)22-15-19-9-10-21(35)24-23(19)28(30,27(29)38-24)13-14-32(22)16-18-7-8-18;8-7(9)6-4-2-1-3-5-6/h2-6,9-10,18,22,25,27,35,37H,7-8,11-16H2,1H3,(H,31,36);1-5H,(H,8,9)/t22-,25+,27-,28+,29-,30-;/m1./s1
InChIKeyJEEAFFSWWPOGQH-SCXTWHPSSA-N
MW637.73 g/mol
LogP3.95
Rot. Bonds5

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

(1S,2R,6R,14R,15R,16R)-17-acetyl-5-(cyclopropylmethyl)-11,15-dihydroxy-N-phenyl-13-oxa-5,17-diazahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-triene-16-carboxamide;benzoic acid (PubChem CID 73352009) has the molecular formula C37H39N3O7 and a molecular weight of 637.73 g/mol. Its IUPAC name is (1S,2R,6R,14R,15R,16R)-17-acetyl-5-(cyclopropylmethyl)-11,15-dihydroxy-N-phenyl-13-oxa-5,17-diazahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-triene-16-carboxamide;benzoic acid.

Molecular Properties

Compound Name(1S,2R,6R,14R,15R,16R)-17-acetyl-5-(cyclopropylmethyl)-11,15-dihydroxy-N-phenyl-13-oxa-5,17-diazahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-triene-16-carboxamide;benzoic acid
PubChem CID73352009
Molecular FormulaC37H39N3O7
Molecular Weight637.73 g/mol
Exact Mass637.28
IUPAC Name(1S,2R,6R,14R,15R,16R)-17-acetyl-5-(cyclopropylmethyl)-11,15-dihydroxy-N-phenyl-13-oxa-5,17-diazahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-triene-16-carboxamide;benzoic acid
SMILESCC(=O)N1[C@@H](C(=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/C30H33N3O5.C7H6O2/c1-17(34)33-25(26(36)31-20-5-3-2-4-6-20)29(37)11-12-30(33)22-15-19-9-10-21(35)24-23(19)28(30,27(29)38-24)13-14-32(22)16-18-7-8-18;8-7(9)6-4-2-1-3-5-6/h2-6,9-10,18,22,25,27,35,37H,7-8,11-16H2,1H3,(H,31,36);1-5H,(H,8,9)/t22-,25+,27-,28+,29-,30-;/m1./s1
InChIKeyJEEAFFSWWPOGQH-SCXTWHPSSA-N
XLogP3.95
TPSA139.64 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500637.73
LogP ≤ 53.95
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,6R,14R,15R,16R)-17-acetyl-5-(cyclopropylmethyl)-11,15-dihydroxy-N-phenyl-13-oxa-5,17-diazahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-triene-16-carboxamide;benzoic acid?
The IUPAC name of (1S,2R,6R,14R,15R,16R)-17-acetyl-5-(cyclopropylmethyl)-11,15-dihydroxy-N-phenyl-13-oxa-5,17-diazahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-triene-16-carboxamide;benzoic acid (CID 73352009) is (1S,2R,6R,14R,15R,16R)-17-acetyl-5-(cyclopropylmethyl)-11,15-dihydroxy-N-phenyl-13-oxa-5,17-diazahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-triene-16-carboxamide;benzoic acid.
What is the SMILES notation for (1S,2R,6R,14R,15R,16R)-17-acetyl-5-(cyclopropylmethyl)-11,15-dihydroxy-N-phenyl-13-oxa-5,17-diazahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-triene-16-carboxamide;benzoic acid?
The canonical SMILES for (1S,2R,6R,14R,15R,16R)-17-acetyl-5-(cyclopropylmethyl)-11,15-dihydroxy-N-phenyl-13-oxa-5,17-diazahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-triene-16-carboxamide;benzoic acid is CC(=O)N1[C@@H](C(=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 (1S,2R,6R,14R,15R,16R)-17-acetyl-5-(cyclopropylmethyl)-11,15-dihydroxy-N-phenyl-13-oxa-5,17-diazahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-triene-16-carboxamide;benzoic acid?
The InChIKey is JEEAFFSWWPOGQH-SCXTWHPSSA-N. The full InChI is InChI=1S/C30H33N3O5.C7H6O2/c1-17(34)33-25(26(36)31-20-5-3-2-4-6-20)29(37)11-12-30(33)22-15-19-9-10-21(35)24-23(19)28(30,27(29)38-24)13-14-32(22)16-18-7-8-18;8-7(9)6-4-2-1-3-5-6/h2-6,9-10,18,22,25,27,35,37H,7-8,11-16H2,1H3,(H,31,36);1-5H,(H,8,9)/t22-,25+,27-,28+,29-,30-;/m1./s1.
What are the key properties of (1S,2R,6R,14R,15R,16R)-17-acetyl-5-(cyclopropylmethyl)-11,15-dihydroxy-N-phenyl-13-oxa-5,17-diazahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-triene-16-carboxamide;benzoic acid?
(1S,2R,6R,14R,15R,16R)-17-acetyl-5-(cyclopropylmethyl)-11,15-dihydroxy-N-phenyl-13-oxa-5,17-diazahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-triene-16-carboxamide;benzoic acid has a molecular weight of 637.73 g/mol, XLogP of 3.95, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,6R,14R,15R,16R)-17-acetyl-5-(cyclopropylmethyl)-11,15-dihydroxy-N-phenyl-13-oxa-5,17-diazahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-triene-16-carboxamide;benzoic acid is sourced from PubChem (CID 73352009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).