(1R,2R,10R,13R,14R,17S,20R,21R,22R)-6-(benzylamino)-2,9,9,13,14-pentamethyl-20-prop-1-en-2-yl-5-thia-7-azahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-4(8),6-diene-17-carboxylic acid

C38H52N2O2S — CID 155558018

IUPAC(1R,2R,10R,13R,14R,17S,20R,21R,22R)-6-(benzylamino)-2,9,9,13,14-pentamethyl-20-prop-1-en-2-yl-5-thia-7-azahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-4(8),6-diene-17-carboxylic acid
SMILESC=C(C)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)Cc6sc(NCc7ccccc7)nc6C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
InChIInChI=1S/C38H52N2O2S/c1-23(2)25-15-18-38(32(41)42)20-19-36(6)26(30(25)38)13-14-29-35(5)21-27-31(34(3,4)28(35)16-17-37(29,36)7)40-33(43-27)39-22-24-11-9-8-10-12-24/h8-12,25-26,28-30H,1,13-22H2,2-7H3,(H,39,40)(H,41,42)/t25-,26+,28-,29+,30+,35-,36+,37+,38-/m0/s1
InChIKeyBNLJNTRAUIVGLC-VPHCJXMHSA-N
MW600.91 g/mol
LogP9.51
Rot. Bonds5

About (1R,2R,10R,13R,14R,17S,20R,21R,22R)-6-(benzylamino)-2,9,9,13,14-pentamethyl-20-prop-1-en-2-yl-5-thia-7-azahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-4(8),6-diene-17-carboxylic acid

(1R,2R,10R,13R,14R,17S,20R,21R,22R)-6-(benzylamino)-2,9,9,13,14-pentamethyl-20-prop-1-en-2-yl-5-thia-7-azahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-4(8),6-diene-17-carboxylic acid (PubChem CID 155558018) has the molecular formula C38H52N2O2S and a molecular weight of 600.91 g/mol. Its IUPAC name is (1R,2R,10R,13R,14R,17S,20R,21R,22R)-6-(benzylamino)-2,9,9,13,14-pentamethyl-20-prop-1-en-2-yl-5-thia-7-azahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-4(8),6-diene-17-carboxylic acid.

Molecular Properties

Compound Name(1R,2R,10R,13R,14R,17S,20R,21R,22R)-6-(benzylamino)-2,9,9,13,14-pentamethyl-20-prop-1-en-2-yl-5-thia-7-azahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-4(8),6-diene-17-carboxylic acid
PubChem CID155558018
Molecular FormulaC38H52N2O2S
Molecular Weight600.91 g/mol
Exact Mass600.37
IUPAC Name(1R,2R,10R,13R,14R,17S,20R,21R,22R)-6-(benzylamino)-2,9,9,13,14-pentamethyl-20-prop-1-en-2-yl-5-thia-7-azahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-4(8),6-diene-17-carboxylic acid
SMILESC=C(C)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)Cc6sc(NCc7ccccc7)nc6C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
InChIInChI=1S/C38H52N2O2S/c1-23(2)25-15-18-38(32(41)42)20-19-36(6)26(30(25)38)13-14-29-35(5)21-27-31(34(3,4)28(35)16-17-37(29,36)7)40-33(43-27)39-22-24-11-9-8-10-12-24/h8-12,25-26,28-30H,1,13-22H2,2-7H3,(H,39,40)(H,41,42)/t25-,26+,28-,29+,30+,35-,36+,37+,38-/m0/s1
InChIKeyBNLJNTRAUIVGLC-VPHCJXMHSA-N
XLogP9.51
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.91
LogP ≤ 59.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1R,2R,10R,13R,14R,17S,20R,21R,22R)-6-(benzylamino)-2,9,9,13,14-pentamethyl-20-prop-1-en-2-yl-5-thia-7-azahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-4(8),6-diene-17-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,10R,13R,14R,17S,20R,21R,22R)-6-(benzylamino)-2,9,9,13,14-pentamethyl-20-prop-1-en-2-yl-5-thia-7-azahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-4(8),6-diene-17-carboxylic acid?
The IUPAC name of (1R,2R,10R,13R,14R,17S,20R,21R,22R)-6-(benzylamino)-2,9,9,13,14-pentamethyl-20-prop-1-en-2-yl-5-thia-7-azahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-4(8),6-diene-17-carboxylic acid (CID 155558018) is (1R,2R,10R,13R,14R,17S,20R,21R,22R)-6-(benzylamino)-2,9,9,13,14-pentamethyl-20-prop-1-en-2-yl-5-thia-7-azahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-4(8),6-diene-17-carboxylic acid.
What is the SMILES notation for (1R,2R,10R,13R,14R,17S,20R,21R,22R)-6-(benzylamino)-2,9,9,13,14-pentamethyl-20-prop-1-en-2-yl-5-thia-7-azahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-4(8),6-diene-17-carboxylic acid?
The canonical SMILES for (1R,2R,10R,13R,14R,17S,20R,21R,22R)-6-(benzylamino)-2,9,9,13,14-pentamethyl-20-prop-1-en-2-yl-5-thia-7-azahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-4(8),6-diene-17-carboxylic acid is C=C(C)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)Cc6sc(NCc7ccccc7)nc6C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12.
What is the InChIKey of (1R,2R,10R,13R,14R,17S,20R,21R,22R)-6-(benzylamino)-2,9,9,13,14-pentamethyl-20-prop-1-en-2-yl-5-thia-7-azahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-4(8),6-diene-17-carboxylic acid?
The InChIKey is BNLJNTRAUIVGLC-VPHCJXMHSA-N. The full InChI is InChI=1S/C38H52N2O2S/c1-23(2)25-15-18-38(32(41)42)20-19-36(6)26(30(25)38)13-14-29-35(5)21-27-31(34(3,4)28(35)16-17-37(29,36)7)40-33(43-27)39-22-24-11-9-8-10-12-24/h8-12,25-26,28-30H,1,13-22H2,2-7H3,(H,39,40)(H,41,42)/t25-,26+,28-,29+,30+,35-,36+,37+,38-/m0/s1.
What are the key properties of (1R,2R,10R,13R,14R,17S,20R,21R,22R)-6-(benzylamino)-2,9,9,13,14-pentamethyl-20-prop-1-en-2-yl-5-thia-7-azahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-4(8),6-diene-17-carboxylic acid?
(1R,2R,10R,13R,14R,17S,20R,21R,22R)-6-(benzylamino)-2,9,9,13,14-pentamethyl-20-prop-1-en-2-yl-5-thia-7-azahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-4(8),6-diene-17-carboxylic acid has a molecular weight of 600.91 g/mol, XLogP of 9.51, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,10R,13R,14R,17S,20R,21R,22R)-6-(benzylamino)-2,9,9,13,14-pentamethyl-20-prop-1-en-2-yl-5-thia-7-azahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-4(8),6-diene-17-carboxylic acid is sourced from PubChem (CID 155558018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).