(1R,2S,13S,16S,17R,19S,21S,24S,26S)-1,2,23,23-tetramethyl-9-(3-methylbut-2-enyl)-21-(2-methylprop-1-enyl)-20,22,25-trioxa-4-azaheptacyclo[14.12.0.02,13.03,11.05,10.017,26.019,24]octacosa-3(11),5,7,9-tetraene-16,17-diol

C37H51NO5 — CID 155161276

IUPAC(1R,2S,13S,16S,17R,19S,21S,24S,26S)-1,2,23,23-tetramethyl-9-(3-methylbut-2-enyl)-21-(2-methylprop-1-enyl)-20,22,25-trioxa-4-azaheptacyclo[14.12.0.02,13.03,11.05,10.017,26.019,24]octacosa-3(11),5,7,9-tetraene-16,17-diol
SMILESCC(C)=CCc1cccc2[nH]c3c(c12)C[C@@H]1CC[C@]2(O)[C@](C)(CC[C@@H]4O[C@H]5[C@H](C[C@@]42O)O[C@H](C=C(C)C)OC5(C)C)[C@@]31C
InChIInChI=1S/C37H51NO5/c1-21(2)12-13-23-10-9-11-26-30(23)25-19-24-14-17-37(40)34(7,35(24,8)31(25)38-26)16-15-28-36(37,39)20-27-32(42-28)33(5,6)43-29(41-27)18-22(3)4/h9-12,18,24,27-29,32,38-40H,13-17,19-20H2,1-8H3/t24-,27-,28-,29-,32-,34+,35+,36+,37-/m0/s1
InChIKeyWVLPZHVYUUXNKL-XRGPJZCNSA-N
MW589.82 g/mol
LogP6.81
Rot. Bonds3

About (1R,2S,13S,16S,17R,19S,21S,24S,26S)-1,2,23,23-tetramethyl-9-(3-methylbut-2-enyl)-21-(2-methylprop-1-enyl)-20,22,25-trioxa-4-azaheptacyclo[14.12.0.02,13.03,11.05,10.017,26.019,24]octacosa-3(11),5,7,9-tetraene-16,17-diol

(1R,2S,13S,16S,17R,19S,21S,24S,26S)-1,2,23,23-tetramethyl-9-(3-methylbut-2-enyl)-21-(2-methylprop-1-enyl)-20,22,25-trioxa-4-azaheptacyclo[14.12.0.02,13.03,11.05,10.017,26.019,24]octacosa-3(11),5,7,9-tetraene-16,17-diol (PubChem CID 155161276) has the molecular formula C37H51NO5 and a molecular weight of 589.82 g/mol. Its IUPAC name is (1R,2S,13S,16S,17R,19S,21S,24S,26S)-1,2,23,23-tetramethyl-9-(3-methylbut-2-enyl)-21-(2-methylprop-1-enyl)-20,22,25-trioxa-4-azaheptacyclo[14.12.0.02,13.03,11.05,10.017,26.019,24]octacosa-3(11),5,7,9-tetraene-16,17-diol.

Molecular Properties

Compound Name(1R,2S,13S,16S,17R,19S,21S,24S,26S)-1,2,23,23-tetramethyl-9-(3-methylbut-2-enyl)-21-(2-methylprop-1-enyl)-20,22,25-trioxa-4-azaheptacyclo[14.12.0.02,13.03,11.05,10.017,26.019,24]octacosa-3(11),5,7,9-tetraene-16,17-diol
PubChem CID155161276
Molecular FormulaC37H51NO5
Molecular Weight589.82 g/mol
Exact Mass589.38
IUPAC Name(1R,2S,13S,16S,17R,19S,21S,24S,26S)-1,2,23,23-tetramethyl-9-(3-methylbut-2-enyl)-21-(2-methylprop-1-enyl)-20,22,25-trioxa-4-azaheptacyclo[14.12.0.02,13.03,11.05,10.017,26.019,24]octacosa-3(11),5,7,9-tetraene-16,17-diol
SMILESCC(C)=CCc1cccc2[nH]c3c(c12)C[C@@H]1CC[C@]2(O)[C@](C)(CC[C@@H]4O[C@H]5[C@H](C[C@@]42O)O[C@H](C=C(C)C)OC5(C)C)[C@@]31C
InChIInChI=1S/C37H51NO5/c1-21(2)12-13-23-10-9-11-26-30(23)25-19-24-14-17-37(40)34(7,35(24,8)31(25)38-26)16-15-28-36(37,39)20-27-32(42-28)33(5,6)43-29(41-27)18-22(3)4/h9-12,18,24,27-29,32,38-40H,13-17,19-20H2,1-8H3/t24-,27-,28-,29-,32-,34+,35+,36+,37-/m0/s1
InChIKeyWVLPZHVYUUXNKL-XRGPJZCNSA-N
XLogP6.81
TPSA83.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.82
LogP ≤ 56.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1R,2S,13S,16S,17R,19S,21S,24S,26S)-1,2,23,23-tetramethyl-9-(3-methylbut-2-enyl)-21-(2-methylprop-1-enyl)-20,22,25-trioxa-4-azaheptacyclo[14.12.0.02,13.03,11.05,10.017,26.019,24]octacosa-3(11),5,7,9-tetraene-16,17-diol 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,2S,13S,16S,17R,19S,21S,24S,26S)-1,2,23,23-tetramethyl-9-(3-methylbut-2-enyl)-21-(2-methylprop-1-enyl)-20,22,25-trioxa-4-azaheptacyclo[14.12.0.02,13.03,11.05,10.017,26.019,24]octacosa-3(11),5,7,9-tetraene-16,17-diol?
The IUPAC name of (1R,2S,13S,16S,17R,19S,21S,24S,26S)-1,2,23,23-tetramethyl-9-(3-methylbut-2-enyl)-21-(2-methylprop-1-enyl)-20,22,25-trioxa-4-azaheptacyclo[14.12.0.02,13.03,11.05,10.017,26.019,24]octacosa-3(11),5,7,9-tetraene-16,17-diol (CID 155161276) is (1R,2S,13S,16S,17R,19S,21S,24S,26S)-1,2,23,23-tetramethyl-9-(3-methylbut-2-enyl)-21-(2-methylprop-1-enyl)-20,22,25-trioxa-4-azaheptacyclo[14.12.0.02,13.03,11.05,10.017,26.019,24]octacosa-3(11),5,7,9-tetraene-16,17-diol.
What is the SMILES notation for (1R,2S,13S,16S,17R,19S,21S,24S,26S)-1,2,23,23-tetramethyl-9-(3-methylbut-2-enyl)-21-(2-methylprop-1-enyl)-20,22,25-trioxa-4-azaheptacyclo[14.12.0.02,13.03,11.05,10.017,26.019,24]octacosa-3(11),5,7,9-tetraene-16,17-diol?
The canonical SMILES for (1R,2S,13S,16S,17R,19S,21S,24S,26S)-1,2,23,23-tetramethyl-9-(3-methylbut-2-enyl)-21-(2-methylprop-1-enyl)-20,22,25-trioxa-4-azaheptacyclo[14.12.0.02,13.03,11.05,10.017,26.019,24]octacosa-3(11),5,7,9-tetraene-16,17-diol is CC(C)=CCc1cccc2[nH]c3c(c12)C[C@@H]1CC[C@]2(O)[C@](C)(CC[C@@H]4O[C@H]5[C@H](C[C@@]42O)O[C@H](C=C(C)C)OC5(C)C)[C@@]31C.
What is the InChIKey of (1R,2S,13S,16S,17R,19S,21S,24S,26S)-1,2,23,23-tetramethyl-9-(3-methylbut-2-enyl)-21-(2-methylprop-1-enyl)-20,22,25-trioxa-4-azaheptacyclo[14.12.0.02,13.03,11.05,10.017,26.019,24]octacosa-3(11),5,7,9-tetraene-16,17-diol?
The InChIKey is WVLPZHVYUUXNKL-XRGPJZCNSA-N. The full InChI is InChI=1S/C37H51NO5/c1-21(2)12-13-23-10-9-11-26-30(23)25-19-24-14-17-37(40)34(7,35(24,8)31(25)38-26)16-15-28-36(37,39)20-27-32(42-28)33(5,6)43-29(41-27)18-22(3)4/h9-12,18,24,27-29,32,38-40H,13-17,19-20H2,1-8H3/t24-,27-,28-,29-,32-,34+,35+,36+,37-/m0/s1.
What are the key properties of (1R,2S,13S,16S,17R,19S,21S,24S,26S)-1,2,23,23-tetramethyl-9-(3-methylbut-2-enyl)-21-(2-methylprop-1-enyl)-20,22,25-trioxa-4-azaheptacyclo[14.12.0.02,13.03,11.05,10.017,26.019,24]octacosa-3(11),5,7,9-tetraene-16,17-diol?
(1R,2S,13S,16S,17R,19S,21S,24S,26S)-1,2,23,23-tetramethyl-9-(3-methylbut-2-enyl)-21-(2-methylprop-1-enyl)-20,22,25-trioxa-4-azaheptacyclo[14.12.0.02,13.03,11.05,10.017,26.019,24]octacosa-3(11),5,7,9-tetraene-16,17-diol has a molecular weight of 589.82 g/mol, XLogP of 6.81, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,13S,16S,17R,19S,21S,24S,26S)-1,2,23,23-tetramethyl-9-(3-methylbut-2-enyl)-21-(2-methylprop-1-enyl)-20,22,25-trioxa-4-azaheptacyclo[14.12.0.02,13.03,11.05,10.017,26.019,24]octacosa-3(11),5,7,9-tetraene-16,17-diol is sourced from PubChem (CID 155161276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).