(1R,2S,13S,16S,17S,19R,20R,22S,25S,27S)-1,2,24,24-tetramethyl-9-(3-methylbut-2-enyl)-22-(2-methylprop-1-enyl)-18,21,23,26-tetraoxa-4-azaoctacyclo[14.13.0.02,13.03,11.05,10.017,19.017,27.020,25]nonacosa-3(11),5,7,9-tetraen-16-ol

C37H49NO5 — CID 10461005

IUPAC(1R,2S,13S,16S,17S,19R,20R,22S,25S,27S)-1,2,24,24-tetramethyl-9-(3-methylbut-2-enyl)-22-(2-methylprop-1-enyl)-18,21,23,26-tetraoxa-4-azaoctacyclo[14.13.0.02,13.03,11.05,10.017,19.017,27.020,25]nonacosa-3(11),5,7,9-tetraen-16-ol
SMILESCC(C)=CCc1cccc2[nH]c3c(c12)C[C@@H]1CC[C@@]2(O)[C@@]45O[C@@H]4[C@@H]4O[C@H](C=C(C)C)OC(C)(C)[C@H]4O[C@H]5CC[C@]2(C)[C@@]31C
InChIInChI=1S/C37H49NO5/c1-20(2)12-13-22-10-9-11-25-28(22)24-19-23-14-17-36(39)34(7,35(23,8)30(24)38-25)16-15-26-37(36)32(43-37)29-31(40-26)33(5,6)42-27(41-29)18-21(3)4/h9-12,18,23,26-27,29,31-32,38-39H,13-17,19H2,1-8H3/t23-,26-,27-,29+,31-,32+,34+,35+,36-,37-/m0/s1
InChIKeyLLRYILBJBZFIRA-YPNCZJMTSA-N
MW587.80 g/mol
LogP6.82
Rot. Bonds3

About (1R,2S,13S,16S,17S,19R,20R,22S,25S,27S)-1,2,24,24-tetramethyl-9-(3-methylbut-2-enyl)-22-(2-methylprop-1-enyl)-18,21,23,26-tetraoxa-4-azaoctacyclo[14.13.0.02,13.03,11.05,10.017,19.017,27.020,25]nonacosa-3(11),5,7,9-tetraen-16-ol

(1R,2S,13S,16S,17S,19R,20R,22S,25S,27S)-1,2,24,24-tetramethyl-9-(3-methylbut-2-enyl)-22-(2-methylprop-1-enyl)-18,21,23,26-tetraoxa-4-azaoctacyclo[14.13.0.02,13.03,11.05,10.017,19.017,27.020,25]nonacosa-3(11),5,7,9-tetraen-16-ol (PubChem CID 10461005) has the molecular formula C37H49NO5 and a molecular weight of 587.80 g/mol. Its IUPAC name is (1R,2S,13S,16S,17S,19R,20R,22S,25S,27S)-1,2,24,24-tetramethyl-9-(3-methylbut-2-enyl)-22-(2-methylprop-1-enyl)-18,21,23,26-tetraoxa-4-azaoctacyclo[14.13.0.02,13.03,11.05,10.017,19.017,27.020,25]nonacosa-3(11),5,7,9-tetraen-16-ol.

Molecular Properties

Compound Name(1R,2S,13S,16S,17S,19R,20R,22S,25S,27S)-1,2,24,24-tetramethyl-9-(3-methylbut-2-enyl)-22-(2-methylprop-1-enyl)-18,21,23,26-tetraoxa-4-azaoctacyclo[14.13.0.02,13.03,11.05,10.017,19.017,27.020,25]nonacosa-3(11),5,7,9-tetraen-16-ol
PubChem CID10461005
Molecular FormulaC37H49NO5
Molecular Weight587.80 g/mol
Exact Mass587.36
IUPAC Name(1R,2S,13S,16S,17S,19R,20R,22S,25S,27S)-1,2,24,24-tetramethyl-9-(3-methylbut-2-enyl)-22-(2-methylprop-1-enyl)-18,21,23,26-tetraoxa-4-azaoctacyclo[14.13.0.02,13.03,11.05,10.017,19.017,27.020,25]nonacosa-3(11),5,7,9-tetraen-16-ol
SMILESCC(C)=CCc1cccc2[nH]c3c(c12)C[C@@H]1CC[C@@]2(O)[C@@]45O[C@@H]4[C@@H]4O[C@H](C=C(C)C)OC(C)(C)[C@H]4O[C@H]5CC[C@]2(C)[C@@]31C
InChIInChI=1S/C37H49NO5/c1-20(2)12-13-22-10-9-11-25-28(22)24-19-23-14-17-36(39)34(7,35(23,8)30(24)38-25)16-15-26-37(36)32(43-37)29-31(40-26)33(5,6)42-27(41-29)18-21(3)4/h9-12,18,23,26-27,29,31-32,38-39H,13-17,19H2,1-8H3/t23-,26-,27-,29+,31-,32+,34+,35+,36-,37-/m0/s1
InChIKeyLLRYILBJBZFIRA-YPNCZJMTSA-N
XLogP6.82
TPSA76.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.80
LogP ≤ 56.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1R,2S,13S,16S,17S,19R,20R,22S,25S,27S)-1,2,24,24-tetramethyl-9-(3-methylbut-2-enyl)-22-(2-methylprop-1-enyl)-18,21,23,26-tetraoxa-4-azaoctacyclo[14.13.0.02,13.03,11.05,10.017,19.017,27.020,25]nonacosa-3(11),5,7,9-tetraen-16-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,13S,16S,17S,19R,20R,22S,25S,27S)-1,2,24,24-tetramethyl-9-(3-methylbut-2-enyl)-22-(2-methylprop-1-enyl)-18,21,23,26-tetraoxa-4-azaoctacyclo[14.13.0.02,13.03,11.05,10.017,19.017,27.020,25]nonacosa-3(11),5,7,9-tetraen-16-ol?
The IUPAC name of (1R,2S,13S,16S,17S,19R,20R,22S,25S,27S)-1,2,24,24-tetramethyl-9-(3-methylbut-2-enyl)-22-(2-methylprop-1-enyl)-18,21,23,26-tetraoxa-4-azaoctacyclo[14.13.0.02,13.03,11.05,10.017,19.017,27.020,25]nonacosa-3(11),5,7,9-tetraen-16-ol (CID 10461005) is (1R,2S,13S,16S,17S,19R,20R,22S,25S,27S)-1,2,24,24-tetramethyl-9-(3-methylbut-2-enyl)-22-(2-methylprop-1-enyl)-18,21,23,26-tetraoxa-4-azaoctacyclo[14.13.0.02,13.03,11.05,10.017,19.017,27.020,25]nonacosa-3(11),5,7,9-tetraen-16-ol.
What is the SMILES notation for (1R,2S,13S,16S,17S,19R,20R,22S,25S,27S)-1,2,24,24-tetramethyl-9-(3-methylbut-2-enyl)-22-(2-methylprop-1-enyl)-18,21,23,26-tetraoxa-4-azaoctacyclo[14.13.0.02,13.03,11.05,10.017,19.017,27.020,25]nonacosa-3(11),5,7,9-tetraen-16-ol?
The canonical SMILES for (1R,2S,13S,16S,17S,19R,20R,22S,25S,27S)-1,2,24,24-tetramethyl-9-(3-methylbut-2-enyl)-22-(2-methylprop-1-enyl)-18,21,23,26-tetraoxa-4-azaoctacyclo[14.13.0.02,13.03,11.05,10.017,19.017,27.020,25]nonacosa-3(11),5,7,9-tetraen-16-ol is CC(C)=CCc1cccc2[nH]c3c(c12)C[C@@H]1CC[C@@]2(O)[C@@]45O[C@@H]4[C@@H]4O[C@H](C=C(C)C)OC(C)(C)[C@H]4O[C@H]5CC[C@]2(C)[C@@]31C.
What is the InChIKey of (1R,2S,13S,16S,17S,19R,20R,22S,25S,27S)-1,2,24,24-tetramethyl-9-(3-methylbut-2-enyl)-22-(2-methylprop-1-enyl)-18,21,23,26-tetraoxa-4-azaoctacyclo[14.13.0.02,13.03,11.05,10.017,19.017,27.020,25]nonacosa-3(11),5,7,9-tetraen-16-ol?
The InChIKey is LLRYILBJBZFIRA-YPNCZJMTSA-N. The full InChI is InChI=1S/C37H49NO5/c1-20(2)12-13-22-10-9-11-25-28(22)24-19-23-14-17-36(39)34(7,35(23,8)30(24)38-25)16-15-26-37(36)32(43-37)29-31(40-26)33(5,6)42-27(41-29)18-21(3)4/h9-12,18,23,26-27,29,31-32,38-39H,13-17,19H2,1-8H3/t23-,26-,27-,29+,31-,32+,34+,35+,36-,37-/m0/s1.
What are the key properties of (1R,2S,13S,16S,17S,19R,20R,22S,25S,27S)-1,2,24,24-tetramethyl-9-(3-methylbut-2-enyl)-22-(2-methylprop-1-enyl)-18,21,23,26-tetraoxa-4-azaoctacyclo[14.13.0.02,13.03,11.05,10.017,19.017,27.020,25]nonacosa-3(11),5,7,9-tetraen-16-ol?
(1R,2S,13S,16S,17S,19R,20R,22S,25S,27S)-1,2,24,24-tetramethyl-9-(3-methylbut-2-enyl)-22-(2-methylprop-1-enyl)-18,21,23,26-tetraoxa-4-azaoctacyclo[14.13.0.02,13.03,11.05,10.017,19.017,27.020,25]nonacosa-3(11),5,7,9-tetraen-16-ol has a molecular weight of 587.80 g/mol, XLogP of 6.82, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,13S,16S,17S,19R,20R,22S,25S,27S)-1,2,24,24-tetramethyl-9-(3-methylbut-2-enyl)-22-(2-methylprop-1-enyl)-18,21,23,26-tetraoxa-4-azaoctacyclo[14.13.0.02,13.03,11.05,10.017,19.017,27.020,25]nonacosa-3(11),5,7,9-tetraen-16-ol is sourced from PubChem (CID 10461005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).