(1R,2S,13S,16S,17R,19S,20S,22S,25S,27S)-22-(3,3-dimethyloxiran-2-yl)-1,2,24,24,27-pentamethyl-9-(3-methylbut-2-enyl)-21,23,26-trioxa-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

C39H53NO5 — CID 155283664

IUPAC(1R,2S,13S,16S,17R,19S,20S,22S,25S,27S)-22-(3,3-dimethyloxiran-2-yl)-1,2,24,24,27-pentamethyl-9-(3-methylbut-2-enyl)-21,23,26-trioxa-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@](C)(CC[C@]4(C)O[C@H]5[C@@H](O[C@H](C6OC6(C)C)OC5(C)C)[C@H]5C[C@@]524)[C@@]31C
InChIInChI=1S/C39H53NO5/c1-21(2)13-14-22-11-10-12-26-27(22)24-19-23-15-16-39(41)35(7,37(23,9)29(24)40-26)17-18-36(8)38(39)20-25(38)28-30(44-36)33(3,4)45-32(42-28)31-34(5,6)43-31/h10-13,23,25,28,30-32,40-41H,14-20H2,1-9H3/t23-,25+,28-,30-,31?,32-,35+,36-,37+,38-,39-/m0/s1
InChIKeyYYGAZKWEXUUCND-OJJAJEOCSA-N
MW615.86 g/mol
LogP7.29
Rot. Bonds3

About (1R,2S,13S,16S,17R,19S,20S,22S,25S,27S)-22-(3,3-dimethyloxiran-2-yl)-1,2,24,24,27-pentamethyl-9-(3-methylbut-2-enyl)-21,23,26-trioxa-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,17R,19S,20S,22S,25S,27S)-22-(3,3-dimethyloxiran-2-yl)-1,2,24,24,27-pentamethyl-9-(3-methylbut-2-enyl)-21,23,26-trioxa-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 155283664) has the molecular formula C39H53NO5 and a molecular weight of 615.86 g/mol. Its IUPAC name is (1R,2S,13S,16S,17R,19S,20S,22S,25S,27S)-22-(3,3-dimethyloxiran-2-yl)-1,2,24,24,27-pentamethyl-9-(3-methylbut-2-enyl)-21,23,26-trioxa-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,17R,19S,20S,22S,25S,27S)-22-(3,3-dimethyloxiran-2-yl)-1,2,24,24,27-pentamethyl-9-(3-methylbut-2-enyl)-21,23,26-trioxa-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 CID155283664
Molecular FormulaC39H53NO5
Molecular Weight615.86 g/mol
Exact Mass615.39
IUPAC Name(1R,2S,13S,16S,17R,19S,20S,22S,25S,27S)-22-(3,3-dimethyloxiran-2-yl)-1,2,24,24,27-pentamethyl-9-(3-methylbut-2-enyl)-21,23,26-trioxa-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@](C)(CC[C@]4(C)O[C@H]5[C@@H](O[C@H](C6OC6(C)C)OC5(C)C)[C@H]5C[C@@]524)[C@@]31C
InChIInChI=1S/C39H53NO5/c1-21(2)13-14-22-11-10-12-26-27(22)24-19-23-15-16-39(41)35(7,37(23,9)29(24)40-26)17-18-36(8)38(39)20-25(38)28-30(44-36)33(3,4)45-32(42-28)31-34(5,6)43-31/h10-13,23,25,28,30-32,40-41H,14-20H2,1-9H3/t23-,25+,28-,30-,31?,32-,35+,36-,37+,38-,39-/m0/s1
InChIKeyYYGAZKWEXUUCND-OJJAJEOCSA-N
XLogP7.29
TPSA76.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.86
LogP ≤ 57.29
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,17R,19S,20S,22S,25S,27S)-22-(3,3-dimethyloxiran-2-yl)-1,2,24,24,27-pentamethyl-9-(3-methylbut-2-enyl)-21,23,26-trioxa-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,17R,19S,20S,22S,25S,27S)-22-(3,3-dimethyloxiran-2-yl)-1,2,24,24,27-pentamethyl-9-(3-methylbut-2-enyl)-21,23,26-trioxa-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,17R,19S,20S,22S,25S,27S)-22-(3,3-dimethyloxiran-2-yl)-1,2,24,24,27-pentamethyl-9-(3-methylbut-2-enyl)-21,23,26-trioxa-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 155283664) is (1R,2S,13S,16S,17R,19S,20S,22S,25S,27S)-22-(3,3-dimethyloxiran-2-yl)-1,2,24,24,27-pentamethyl-9-(3-methylbut-2-enyl)-21,23,26-trioxa-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,17R,19S,20S,22S,25S,27S)-22-(3,3-dimethyloxiran-2-yl)-1,2,24,24,27-pentamethyl-9-(3-methylbut-2-enyl)-21,23,26-trioxa-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,17R,19S,20S,22S,25S,27S)-22-(3,3-dimethyloxiran-2-yl)-1,2,24,24,27-pentamethyl-9-(3-methylbut-2-enyl)-21,23,26-trioxa-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@](C)(CC[C@]4(C)O[C@H]5[C@@H](O[C@H](C6OC6(C)C)OC5(C)C)[C@H]5C[C@@]524)[C@@]31C.
What is the InChIKey of (1R,2S,13S,16S,17R,19S,20S,22S,25S,27S)-22-(3,3-dimethyloxiran-2-yl)-1,2,24,24,27-pentamethyl-9-(3-methylbut-2-enyl)-21,23,26-trioxa-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 YYGAZKWEXUUCND-OJJAJEOCSA-N. The full InChI is InChI=1S/C39H53NO5/c1-21(2)13-14-22-11-10-12-26-27(22)24-19-23-15-16-39(41)35(7,37(23,9)29(24)40-26)17-18-36(8)38(39)20-25(38)28-30(44-36)33(3,4)45-32(42-28)31-34(5,6)43-31/h10-13,23,25,28,30-32,40-41H,14-20H2,1-9H3/t23-,25+,28-,30-,31?,32-,35+,36-,37+,38-,39-/m0/s1.
What are the key properties of (1R,2S,13S,16S,17R,19S,20S,22S,25S,27S)-22-(3,3-dimethyloxiran-2-yl)-1,2,24,24,27-pentamethyl-9-(3-methylbut-2-enyl)-21,23,26-trioxa-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,17R,19S,20S,22S,25S,27S)-22-(3,3-dimethyloxiran-2-yl)-1,2,24,24,27-pentamethyl-9-(3-methylbut-2-enyl)-21,23,26-trioxa-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 615.86 g/mol, XLogP of 7.29, 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,17R,19S,20S,22S,25S,27S)-22-(3,3-dimethyloxiran-2-yl)-1,2,24,24,27-pentamethyl-9-(3-methylbut-2-enyl)-21,23,26-trioxa-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 155283664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).