(1R,2S,5R,8R,9S,10R,14R,15S,22R,23R)-20-benzoyl-1,2,5,8,9,15,22-heptamethyl-13-oxo-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-22-carboxylic acid

C38H48N2O4 — CID 118728768

IUPAC(1R,2S,5R,8R,9S,10R,14R,15S,22R,23R)-20-benzoyl-1,2,5,8,9,15,22-heptamethyl-13-oxo-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-22-carboxylic acid
SMILESC[C@H]1[C@H](C)CC[C@]2(C)CC[C@]3(C)C(=CC(=O)[C@@H]4[C@@]5(C)Cc6cnn(C(=O)c7ccccc7)c6[C@](C)(C(=O)O)[C@@H]5CC[C@]43C)[C@H]12
InChIInChI=1S/C38H48N2O4/c1-22-13-15-34(3)17-18-36(5)26(29(34)23(22)2)19-27(41)30-35(4)20-25-21-39-40(32(42)24-11-9-8-10-12-24)31(25)38(7,33(43)44)28(35)14-16-37(30,36)6/h8-12,19,21-23,28-30H,13-18,20H2,1-7H3,(H,43,44)/t22-,23+,28-,29+,30-,34-,35+,36-,37-,38-/m1/s1
InChIKeyPZHGKMNDPRBAFT-WFRABWMBSA-N
MW596.81 g/mol
LogP7.51
Rot. Bonds2

About (1R,2S,5R,8R,9S,10R,14R,15S,22R,23R)-20-benzoyl-1,2,5,8,9,15,22-heptamethyl-13-oxo-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-22-carboxylic acid

(1R,2S,5R,8R,9S,10R,14R,15S,22R,23R)-20-benzoyl-1,2,5,8,9,15,22-heptamethyl-13-oxo-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-22-carboxylic acid (PubChem CID 118728768) has the molecular formula C38H48N2O4 and a molecular weight of 596.81 g/mol. Its IUPAC name is (1R,2S,5R,8R,9S,10R,14R,15S,22R,23R)-20-benzoyl-1,2,5,8,9,15,22-heptamethyl-13-oxo-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-22-carboxylic acid.

Molecular Properties

Compound Name(1R,2S,5R,8R,9S,10R,14R,15S,22R,23R)-20-benzoyl-1,2,5,8,9,15,22-heptamethyl-13-oxo-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-22-carboxylic acid
PubChem CID118728768
Molecular FormulaC38H48N2O4
Molecular Weight596.81 g/mol
Exact Mass596.36
IUPAC Name(1R,2S,5R,8R,9S,10R,14R,15S,22R,23R)-20-benzoyl-1,2,5,8,9,15,22-heptamethyl-13-oxo-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-22-carboxylic acid
SMILESC[C@H]1[C@H](C)CC[C@]2(C)CC[C@]3(C)C(=CC(=O)[C@@H]4[C@@]5(C)Cc6cnn(C(=O)c7ccccc7)c6[C@](C)(C(=O)O)[C@@H]5CC[C@]43C)[C@H]12
InChIInChI=1S/C38H48N2O4/c1-22-13-15-34(3)17-18-36(5)26(29(34)23(22)2)19-27(41)30-35(4)20-25-21-39-40(32(42)24-11-9-8-10-12-24)31(25)38(7,33(43)44)28(35)14-16-37(30,36)6/h8-12,19,21-23,28-30H,13-18,20H2,1-7H3,(H,43,44)/t22-,23+,28-,29+,30-,34-,35+,36-,37-,38-/m1/s1
InChIKeyPZHGKMNDPRBAFT-WFRABWMBSA-N
XLogP7.51
TPSA89.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.81
LogP ≤ 57.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (1R,2S,5R,8R,9S,10R,14R,15S,22R,23R)-20-benzoyl-1,2,5,8,9,15,22-heptamethyl-13-oxo-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-22-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,5R,8R,9S,10R,14R,15S,22R,23R)-20-benzoyl-1,2,5,8,9,15,22-heptamethyl-13-oxo-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-22-carboxylic acid?
The IUPAC name of (1R,2S,5R,8R,9S,10R,14R,15S,22R,23R)-20-benzoyl-1,2,5,8,9,15,22-heptamethyl-13-oxo-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-22-carboxylic acid (CID 118728768) is (1R,2S,5R,8R,9S,10R,14R,15S,22R,23R)-20-benzoyl-1,2,5,8,9,15,22-heptamethyl-13-oxo-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-22-carboxylic acid.
What is the SMILES notation for (1R,2S,5R,8R,9S,10R,14R,15S,22R,23R)-20-benzoyl-1,2,5,8,9,15,22-heptamethyl-13-oxo-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-22-carboxylic acid?
The canonical SMILES for (1R,2S,5R,8R,9S,10R,14R,15S,22R,23R)-20-benzoyl-1,2,5,8,9,15,22-heptamethyl-13-oxo-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-22-carboxylic acid is C[C@H]1[C@H](C)CC[C@]2(C)CC[C@]3(C)C(=CC(=O)[C@@H]4[C@@]5(C)Cc6cnn(C(=O)c7ccccc7)c6[C@](C)(C(=O)O)[C@@H]5CC[C@]43C)[C@H]12.
What is the InChIKey of (1R,2S,5R,8R,9S,10R,14R,15S,22R,23R)-20-benzoyl-1,2,5,8,9,15,22-heptamethyl-13-oxo-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-22-carboxylic acid?
The InChIKey is PZHGKMNDPRBAFT-WFRABWMBSA-N. The full InChI is InChI=1S/C38H48N2O4/c1-22-13-15-34(3)17-18-36(5)26(29(34)23(22)2)19-27(41)30-35(4)20-25-21-39-40(32(42)24-11-9-8-10-12-24)31(25)38(7,33(43)44)28(35)14-16-37(30,36)6/h8-12,19,21-23,28-30H,13-18,20H2,1-7H3,(H,43,44)/t22-,23+,28-,29+,30-,34-,35+,36-,37-,38-/m1/s1.
What are the key properties of (1R,2S,5R,8R,9S,10R,14R,15S,22R,23R)-20-benzoyl-1,2,5,8,9,15,22-heptamethyl-13-oxo-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-22-carboxylic acid?
(1R,2S,5R,8R,9S,10R,14R,15S,22R,23R)-20-benzoyl-1,2,5,8,9,15,22-heptamethyl-13-oxo-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-22-carboxylic acid has a molecular weight of 596.81 g/mol, XLogP of 7.51, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,5R,8R,9S,10R,14R,15S,22R,23R)-20-benzoyl-1,2,5,8,9,15,22-heptamethyl-13-oxo-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-22-carboxylic acid is sourced from PubChem (CID 118728768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).