(13R,21R,24S)-6-amino-3,24,28-trihydroxy-21-methoxy-7-methyl-14,16,19-trioxa-6-azaheptacyclo[15.11.1.02,11.04,9.013,29.018,27.020,25]nonacosa-1(29),2(11),3,7,9,17,20(25),27-octaene-5,26-dione

C27H24N2O9 — CID 5480828

IUPAC(13R,21R,24S)-6-amino-3,24,28-trihydroxy-21-methoxy-7-methyl-14,16,19-trioxa-6-azaheptacyclo[15.11.1.02,11.04,9.013,29.018,27.020,25]nonacosa-1(29),2(11),3,7,9,17,20(25),27-octaene-5,26-dione
SMILESCO[C@@H]1CC[C@H](O)c2c1oc1c3c4c(c(O)c1c2=O)-c1c(cc2cc(C)n(N)c(=O)c2c1O)C[C@H]4OCO3
InChIInChI=1S/C27H24N2O9/c1-9-5-10-6-11-7-14-18-19(15(11)21(31)16(10)27(34)29(9)28)23(33)20-22(32)17-12(30)3-4-13(35-2)24(17)38-26(20)25(18)37-8-36-14/h5-6,12-14,30-31,33H,3-4,7-8,28H2,1-2H3/t12-,13+,14+/m0/s1
InChIKeyPUQUSQASXBNKCW-BFHYXJOUSA-N
MW520.49 g/mol
LogP2.69
Rot. Bonds1

About (13R,21R,24S)-6-amino-3,24,28-trihydroxy-21-methoxy-7-methyl-14,16,19-trioxa-6-azaheptacyclo[15.11.1.02,11.04,9.013,29.018,27.020,25]nonacosa-1(29),2(11),3,7,9,17,20(25),27-octaene-5,26-dione

(13R,21R,24S)-6-amino-3,24,28-trihydroxy-21-methoxy-7-methyl-14,16,19-trioxa-6-azaheptacyclo[15.11.1.02,11.04,9.013,29.018,27.020,25]nonacosa-1(29),2(11),3,7,9,17,20(25),27-octaene-5,26-dione (PubChem CID 5480828) has the molecular formula C27H24N2O9 and a molecular weight of 520.49 g/mol. Its IUPAC name is (13R,21R,24S)-6-amino-3,24,28-trihydroxy-21-methoxy-7-methyl-14,16,19-trioxa-6-azaheptacyclo[15.11.1.02,11.04,9.013,29.018,27.020,25]nonacosa-1(29),2(11),3,7,9,17,20(25),27-octaene-5,26-dione.

Molecular Properties

Compound Name(13R,21R,24S)-6-amino-3,24,28-trihydroxy-21-methoxy-7-methyl-14,16,19-trioxa-6-azaheptacyclo[15.11.1.02,11.04,9.013,29.018,27.020,25]nonacosa-1(29),2(11),3,7,9,17,20(25),27-octaene-5,26-dione
PubChem CID5480828
Molecular FormulaC27H24N2O9
Molecular Weight520.49 g/mol
Exact Mass520.15
IUPAC Name(13R,21R,24S)-6-amino-3,24,28-trihydroxy-21-methoxy-7-methyl-14,16,19-trioxa-6-azaheptacyclo[15.11.1.02,11.04,9.013,29.018,27.020,25]nonacosa-1(29),2(11),3,7,9,17,20(25),27-octaene-5,26-dione
SMILESCO[C@@H]1CC[C@H](O)c2c1oc1c3c4c(c(O)c1c2=O)-c1c(cc2cc(C)n(N)c(=O)c2c1O)C[C@H]4OCO3
InChIInChI=1S/C27H24N2O9/c1-9-5-10-6-11-7-14-18-19(15(11)21(31)16(10)27(34)29(9)28)23(33)20-22(32)17-12(30)3-4-13(35-2)24(17)38-26(20)25(18)37-8-36-14/h5-6,12-14,30-31,33H,3-4,7-8,28H2,1-2H3/t12-,13+,14+/m0/s1
InChIKeyPUQUSQASXBNKCW-BFHYXJOUSA-N
XLogP2.69
TPSA166.61 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds1
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.49
LogP ≤ 52.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Analyze (13R,21R,24S)-6-amino-3,24,28-trihydroxy-21-methoxy-7-methyl-14,16,19-trioxa-6-azaheptacyclo[15.11.1.02,11.04,9.013,29.018,27.020,25]nonacosa-1(29),2(11),3,7,9,17,20(25),27-octaene-5,26-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (13R,21R,24S)-6-amino-3,24,28-trihydroxy-21-methoxy-7-methyl-14,16,19-trioxa-6-azaheptacyclo[15.11.1.02,11.04,9.013,29.018,27.020,25]nonacosa-1(29),2(11),3,7,9,17,20(25),27-octaene-5,26-dione?
The IUPAC name of (13R,21R,24S)-6-amino-3,24,28-trihydroxy-21-methoxy-7-methyl-14,16,19-trioxa-6-azaheptacyclo[15.11.1.02,11.04,9.013,29.018,27.020,25]nonacosa-1(29),2(11),3,7,9,17,20(25),27-octaene-5,26-dione (CID 5480828) is (13R,21R,24S)-6-amino-3,24,28-trihydroxy-21-methoxy-7-methyl-14,16,19-trioxa-6-azaheptacyclo[15.11.1.02,11.04,9.013,29.018,27.020,25]nonacosa-1(29),2(11),3,7,9,17,20(25),27-octaene-5,26-dione.
What is the SMILES notation for (13R,21R,24S)-6-amino-3,24,28-trihydroxy-21-methoxy-7-methyl-14,16,19-trioxa-6-azaheptacyclo[15.11.1.02,11.04,9.013,29.018,27.020,25]nonacosa-1(29),2(11),3,7,9,17,20(25),27-octaene-5,26-dione?
The canonical SMILES for (13R,21R,24S)-6-amino-3,24,28-trihydroxy-21-methoxy-7-methyl-14,16,19-trioxa-6-azaheptacyclo[15.11.1.02,11.04,9.013,29.018,27.020,25]nonacosa-1(29),2(11),3,7,9,17,20(25),27-octaene-5,26-dione is CO[C@@H]1CC[C@H](O)c2c1oc1c3c4c(c(O)c1c2=O)-c1c(cc2cc(C)n(N)c(=O)c2c1O)C[C@H]4OCO3.
What is the InChIKey of (13R,21R,24S)-6-amino-3,24,28-trihydroxy-21-methoxy-7-methyl-14,16,19-trioxa-6-azaheptacyclo[15.11.1.02,11.04,9.013,29.018,27.020,25]nonacosa-1(29),2(11),3,7,9,17,20(25),27-octaene-5,26-dione?
The InChIKey is PUQUSQASXBNKCW-BFHYXJOUSA-N. The full InChI is InChI=1S/C27H24N2O9/c1-9-5-10-6-11-7-14-18-19(15(11)21(31)16(10)27(34)29(9)28)23(33)20-22(32)17-12(30)3-4-13(35-2)24(17)38-26(20)25(18)37-8-36-14/h5-6,12-14,30-31,33H,3-4,7-8,28H2,1-2H3/t12-,13+,14+/m0/s1.
What are the key properties of (13R,21R,24S)-6-amino-3,24,28-trihydroxy-21-methoxy-7-methyl-14,16,19-trioxa-6-azaheptacyclo[15.11.1.02,11.04,9.013,29.018,27.020,25]nonacosa-1(29),2(11),3,7,9,17,20(25),27-octaene-5,26-dione?
(13R,21R,24S)-6-amino-3,24,28-trihydroxy-21-methoxy-7-methyl-14,16,19-trioxa-6-azaheptacyclo[15.11.1.02,11.04,9.013,29.018,27.020,25]nonacosa-1(29),2(11),3,7,9,17,20(25),27-octaene-5,26-dione has a molecular weight of 520.49 g/mol, XLogP of 2.69, 1 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (13R,21R,24S)-6-amino-3,24,28-trihydroxy-21-methoxy-7-methyl-14,16,19-trioxa-6-azaheptacyclo[15.11.1.02,11.04,9.013,29.018,27.020,25]nonacosa-1(29),2(11),3,7,9,17,20(25),27-octaene-5,26-dione is sourced from PubChem (CID 5480828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).