(1R,2R,5S,10S,13R,14R,17R,19S)-19-hydroxy-1,10,13,14,18,18,23-heptamethyl-7-propan-2-yl-24,27-diazaheptacyclo[15.12.0.02,14.05,13.06,10.019,28.020,25]nonacosa-6,20(25),21,23-tetraene-8,26-dione

C37H52N2O3 — CID 67050473

IUPAC(1R,2R,5S,10S,13R,14R,17R,19S)-19-hydroxy-1,10,13,14,18,18,23-heptamethyl-7-propan-2-yl-24,27-diazaheptacyclo[15.12.0.02,14.05,13.06,10.019,28.020,25]nonacosa-6,20(25),21,23-tetraene-8,26-dione
SMILESCc1ccc2c(n1)C(=O)NC1C[C@]3(C)[C@H]4CC[C@@H]5C6=C(C(C)C)C(=O)C[C@]6(C)CC[C@@]5(C)[C@]4(C)CC[C@H]3C(C)(C)[C@]21O
InChIInChI=1S/C37H52N2O3/c1-20(2)28-24(40)18-33(6)16-17-35(8)22(29(28)33)12-13-26-34(7)19-27-37(42,32(4,5)25(34)14-15-36(26,35)9)23-11-10-21(3)38-30(23)31(41)39-27/h10-11,20,22,25-27,42H,12-19H2,1-9H3,(H,39,41)/t22-,25+,26-,27?,33+,34+,35-,36-,37+/m1/s1
InChIKeyKINUIZREKHMXPB-RAZADPCWSA-N
MW572.83 g/mol
LogP7.30
Rot. Bonds1

About (1R,2R,5S,10S,13R,14R,17R,19S)-19-hydroxy-1,10,13,14,18,18,23-heptamethyl-7-propan-2-yl-24,27-diazaheptacyclo[15.12.0.02,14.05,13.06,10.019,28.020,25]nonacosa-6,20(25),21,23-tetraene-8,26-dione

(1R,2R,5S,10S,13R,14R,17R,19S)-19-hydroxy-1,10,13,14,18,18,23-heptamethyl-7-propan-2-yl-24,27-diazaheptacyclo[15.12.0.02,14.05,13.06,10.019,28.020,25]nonacosa-6,20(25),21,23-tetraene-8,26-dione (PubChem CID 67050473) has the molecular formula C37H52N2O3 and a molecular weight of 572.83 g/mol. Its IUPAC name is (1R,2R,5S,10S,13R,14R,17R,19S)-19-hydroxy-1,10,13,14,18,18,23-heptamethyl-7-propan-2-yl-24,27-diazaheptacyclo[15.12.0.02,14.05,13.06,10.019,28.020,25]nonacosa-6,20(25),21,23-tetraene-8,26-dione.

Molecular Properties

Compound Name(1R,2R,5S,10S,13R,14R,17R,19S)-19-hydroxy-1,10,13,14,18,18,23-heptamethyl-7-propan-2-yl-24,27-diazaheptacyclo[15.12.0.02,14.05,13.06,10.019,28.020,25]nonacosa-6,20(25),21,23-tetraene-8,26-dione
PubChem CID67050473
Molecular FormulaC37H52N2O3
Molecular Weight572.83 g/mol
Exact Mass572.40
IUPAC Name(1R,2R,5S,10S,13R,14R,17R,19S)-19-hydroxy-1,10,13,14,18,18,23-heptamethyl-7-propan-2-yl-24,27-diazaheptacyclo[15.12.0.02,14.05,13.06,10.019,28.020,25]nonacosa-6,20(25),21,23-tetraene-8,26-dione
SMILESCc1ccc2c(n1)C(=O)NC1C[C@]3(C)[C@H]4CC[C@@H]5C6=C(C(C)C)C(=O)C[C@]6(C)CC[C@@]5(C)[C@]4(C)CC[C@H]3C(C)(C)[C@]21O
InChIInChI=1S/C37H52N2O3/c1-20(2)28-24(40)18-33(6)16-17-35(8)22(29(28)33)12-13-26-34(7)19-27-37(42,32(4,5)25(34)14-15-36(26,35)9)23-11-10-21(3)38-30(23)31(41)39-27/h10-11,20,22,25-27,42H,12-19H2,1-9H3,(H,39,41)/t22-,25+,26-,27?,33+,34+,35-,36-,37+/m1/s1
InChIKeyKINUIZREKHMXPB-RAZADPCWSA-N
XLogP7.30
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.83
LogP ≤ 57.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (1R,2R,5S,10S,13R,14R,17R,19S)-19-hydroxy-1,10,13,14,18,18,23-heptamethyl-7-propan-2-yl-24,27-diazaheptacyclo[15.12.0.02,14.05,13.06,10.019,28.020,25]nonacosa-6,20(25),21,23-tetraene-8,26-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1R,2R,5S,10S,13R,14R,17R,19S)-19-hydroxy-1,10,13,14,18,18,23-heptamethyl-7-propan-2-yl-24,27-diazaheptacyclo[15.12.0.02,14.05,13.06,10.019,28.020,25]nonacosa-6,20(25),21,23-tetraene-8,26-dione?
The IUPAC name of (1R,2R,5S,10S,13R,14R,17R,19S)-19-hydroxy-1,10,13,14,18,18,23-heptamethyl-7-propan-2-yl-24,27-diazaheptacyclo[15.12.0.02,14.05,13.06,10.019,28.020,25]nonacosa-6,20(25),21,23-tetraene-8,26-dione (CID 67050473) is (1R,2R,5S,10S,13R,14R,17R,19S)-19-hydroxy-1,10,13,14,18,18,23-heptamethyl-7-propan-2-yl-24,27-diazaheptacyclo[15.12.0.02,14.05,13.06,10.019,28.020,25]nonacosa-6,20(25),21,23-tetraene-8,26-dione.
What is the SMILES notation for (1R,2R,5S,10S,13R,14R,17R,19S)-19-hydroxy-1,10,13,14,18,18,23-heptamethyl-7-propan-2-yl-24,27-diazaheptacyclo[15.12.0.02,14.05,13.06,10.019,28.020,25]nonacosa-6,20(25),21,23-tetraene-8,26-dione?
The canonical SMILES for (1R,2R,5S,10S,13R,14R,17R,19S)-19-hydroxy-1,10,13,14,18,18,23-heptamethyl-7-propan-2-yl-24,27-diazaheptacyclo[15.12.0.02,14.05,13.06,10.019,28.020,25]nonacosa-6,20(25),21,23-tetraene-8,26-dione is Cc1ccc2c(n1)C(=O)NC1C[C@]3(C)[C@H]4CC[C@@H]5C6=C(C(C)C)C(=O)C[C@]6(C)CC[C@@]5(C)[C@]4(C)CC[C@H]3C(C)(C)[C@]21O.
What is the InChIKey of (1R,2R,5S,10S,13R,14R,17R,19S)-19-hydroxy-1,10,13,14,18,18,23-heptamethyl-7-propan-2-yl-24,27-diazaheptacyclo[15.12.0.02,14.05,13.06,10.019,28.020,25]nonacosa-6,20(25),21,23-tetraene-8,26-dione?
The InChIKey is KINUIZREKHMXPB-RAZADPCWSA-N. The full InChI is InChI=1S/C37H52N2O3/c1-20(2)28-24(40)18-33(6)16-17-35(8)22(29(28)33)12-13-26-34(7)19-27-37(42,32(4,5)25(34)14-15-36(26,35)9)23-11-10-21(3)38-30(23)31(41)39-27/h10-11,20,22,25-27,42H,12-19H2,1-9H3,(H,39,41)/t22-,25+,26-,27?,33+,34+,35-,36-,37+/m1/s1.
What are the key properties of (1R,2R,5S,10S,13R,14R,17R,19S)-19-hydroxy-1,10,13,14,18,18,23-heptamethyl-7-propan-2-yl-24,27-diazaheptacyclo[15.12.0.02,14.05,13.06,10.019,28.020,25]nonacosa-6,20(25),21,23-tetraene-8,26-dione?
(1R,2R,5S,10S,13R,14R,17R,19S)-19-hydroxy-1,10,13,14,18,18,23-heptamethyl-7-propan-2-yl-24,27-diazaheptacyclo[15.12.0.02,14.05,13.06,10.019,28.020,25]nonacosa-6,20(25),21,23-tetraene-8,26-dione has a molecular weight of 572.83 g/mol, XLogP of 7.30, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,5S,10S,13R,14R,17R,19S)-19-hydroxy-1,10,13,14,18,18,23-heptamethyl-7-propan-2-yl-24,27-diazaheptacyclo[15.12.0.02,14.05,13.06,10.019,28.020,25]nonacosa-6,20(25),21,23-tetraene-8,26-dione is sourced from PubChem (CID 67050473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).