(4R)-6-[4-(4-amino-2-methylidenebutyl)benzoyl]-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one

C35H44N2O5 — CID 167165033

IUPAC(4R)-6-[4-(4-amino-2-methylidenebutyl)benzoyl]-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one
SMILESC=C(CCN)Cc1ccc(C(=O)N2C[C@@H]3CC4C5CCC6=CC(=O)C=CC6(C)C5C(O)CC4(C)C3(C(=O)CO)C2)cc1
InChIInChI=1S/C35H44N2O5/c1-21(11-13-36)14-22-4-6-23(7-5-22)32(42)37-18-25-16-28-27-9-8-24-15-26(39)10-12-33(24,2)31(27)29(40)17-34(28,3)35(25,20-37)30(41)19-38/h4-7,10,12,15,25,27-29,31,38,40H,1,8-9,11,13-14,16-20,36H2,2-3H3/t25-,27?,28?,29?,31?,33?,34?,35?/m0/s1
InChIKeyDHJCBPXRROZNCO-ZPUIYIBASA-N
MW572.75 g/mol
LogP3.64
Rot. Bonds7

About (4R)-6-[4-(4-amino-2-methylidenebutyl)benzoyl]-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one

(4R)-6-[4-(4-amino-2-methylidenebutyl)benzoyl]-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one (PubChem CID 167165033) has the molecular formula C35H44N2O5 and a molecular weight of 572.75 g/mol. Its IUPAC name is (4R)-6-[4-(4-amino-2-methylidenebutyl)benzoyl]-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one.

Molecular Properties

Compound Name(4R)-6-[4-(4-amino-2-methylidenebutyl)benzoyl]-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one
PubChem CID167165033
Molecular FormulaC35H44N2O5
Molecular Weight572.75 g/mol
Exact Mass572.33
IUPAC Name(4R)-6-[4-(4-amino-2-methylidenebutyl)benzoyl]-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one
SMILESC=C(CCN)Cc1ccc(C(=O)N2C[C@@H]3CC4C5CCC6=CC(=O)C=CC6(C)C5C(O)CC4(C)C3(C(=O)CO)C2)cc1
InChIInChI=1S/C35H44N2O5/c1-21(11-13-36)14-22-4-6-23(7-5-22)32(42)37-18-25-16-28-27-9-8-24-15-26(39)10-12-33(24,2)31(27)29(40)17-34(28,3)35(25,20-37)30(41)19-38/h4-7,10,12,15,25,27-29,31,38,40H,1,8-9,11,13-14,16-20,36H2,2-3H3/t25-,27?,28?,29?,31?,33?,34?,35?/m0/s1
InChIKeyDHJCBPXRROZNCO-ZPUIYIBASA-N
XLogP3.64
TPSA120.93 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.75
LogP ≤ 53.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4R)-6-[4-(4-amino-2-methylidenebutyl)benzoyl]-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one?
The IUPAC name of (4R)-6-[4-(4-amino-2-methylidenebutyl)benzoyl]-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one (CID 167165033) is (4R)-6-[4-(4-amino-2-methylidenebutyl)benzoyl]-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one.
What is the SMILES notation for (4R)-6-[4-(4-amino-2-methylidenebutyl)benzoyl]-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one?
The canonical SMILES for (4R)-6-[4-(4-amino-2-methylidenebutyl)benzoyl]-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one is C=C(CCN)Cc1ccc(C(=O)N2C[C@@H]3CC4C5CCC6=CC(=O)C=CC6(C)C5C(O)CC4(C)C3(C(=O)CO)C2)cc1.
What is the InChIKey of (4R)-6-[4-(4-amino-2-methylidenebutyl)benzoyl]-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one?
The InChIKey is DHJCBPXRROZNCO-ZPUIYIBASA-N. The full InChI is InChI=1S/C35H44N2O5/c1-21(11-13-36)14-22-4-6-23(7-5-22)32(42)37-18-25-16-28-27-9-8-24-15-26(39)10-12-33(24,2)31(27)29(40)17-34(28,3)35(25,20-37)30(41)19-38/h4-7,10,12,15,25,27-29,31,38,40H,1,8-9,11,13-14,16-20,36H2,2-3H3/t25-,27?,28?,29?,31?,33?,34?,35?/m0/s1.
What are the key properties of (4R)-6-[4-(4-amino-2-methylidenebutyl)benzoyl]-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one?
(4R)-6-[4-(4-amino-2-methylidenebutyl)benzoyl]-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one has a molecular weight of 572.75 g/mol, XLogP of 3.64, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-6-[4-(4-amino-2-methylidenebutyl)benzoyl]-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one is sourced from PubChem (CID 167165033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).