(13R,21R,24S)-3,24,28-trihydroxy-21-methoxy-6,7-dimethyl-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

C28H25NO9 — CID 167364908

IUPAC(13R,21R,24S)-3,24,28-trihydroxy-21-methoxy-6,7-dimethyl-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(C)c(=O)c2c1O)C[C@H]4OCO3
InChIInChI=1S/C28H25NO9/c1-10-6-11-7-12-8-15-19-20(16(12)22(31)17(11)28(34)29(10)2)24(33)21-23(32)18-13(30)4-5-14(35-3)25(18)38-27(21)26(19)37-9-36-15/h6-7,13-15,30-31,33H,4-5,8-9H2,1-3H3/t13-,14+,15+/m0/s1
InChIKeyQCIKMZPBPCLRCR-RRFJBIMHSA-N
MW519.51 g/mol
LogP3.51
Rot. Bonds1

About (13R,21R,24S)-3,24,28-trihydroxy-21-methoxy-6,7-dimethyl-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)-3,24,28-trihydroxy-21-methoxy-6,7-dimethyl-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 167364908) has the molecular formula C28H25NO9 and a molecular weight of 519.51 g/mol. Its IUPAC name is (13R,21R,24S)-3,24,28-trihydroxy-21-methoxy-6,7-dimethyl-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)-3,24,28-trihydroxy-21-methoxy-6,7-dimethyl-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 CID167364908
Molecular FormulaC28H25NO9
Molecular Weight519.51 g/mol
Exact Mass519.15
IUPAC Name(13R,21R,24S)-3,24,28-trihydroxy-21-methoxy-6,7-dimethyl-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(C)c(=O)c2c1O)C[C@H]4OCO3
InChIInChI=1S/C28H25NO9/c1-10-6-11-7-12-8-15-19-20(16(12)22(31)17(11)28(34)29(10)2)24(33)21-23(32)18-13(30)4-5-14(35-3)25(18)38-27(21)26(19)37-9-36-15/h6-7,13-15,30-31,33H,4-5,8-9H2,1-3H3/t13-,14+,15+/m0/s1
InChIKeyQCIKMZPBPCLRCR-RRFJBIMHSA-N
XLogP3.51
TPSA140.59 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds1
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.51
LogP ≤ 53.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze (13R,21R,24S)-3,24,28-trihydroxy-21-methoxy-6,7-dimethyl-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)-3,24,28-trihydroxy-21-methoxy-6,7-dimethyl-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)-3,24,28-trihydroxy-21-methoxy-6,7-dimethyl-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 167364908) is (13R,21R,24S)-3,24,28-trihydroxy-21-methoxy-6,7-dimethyl-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)-3,24,28-trihydroxy-21-methoxy-6,7-dimethyl-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)-3,24,28-trihydroxy-21-methoxy-6,7-dimethyl-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(C)c(=O)c2c1O)C[C@H]4OCO3.
What is the InChIKey of (13R,21R,24S)-3,24,28-trihydroxy-21-methoxy-6,7-dimethyl-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 QCIKMZPBPCLRCR-RRFJBIMHSA-N. The full InChI is InChI=1S/C28H25NO9/c1-10-6-11-7-12-8-15-19-20(16(12)22(31)17(11)28(34)29(10)2)24(33)21-23(32)18-13(30)4-5-14(35-3)25(18)38-27(21)26(19)37-9-36-15/h6-7,13-15,30-31,33H,4-5,8-9H2,1-3H3/t13-,14+,15+/m0/s1.
What are the key properties of (13R,21R,24S)-3,24,28-trihydroxy-21-methoxy-6,7-dimethyl-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)-3,24,28-trihydroxy-21-methoxy-6,7-dimethyl-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 519.51 g/mol, XLogP of 3.51, 1 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (13R,21R,24S)-3,24,28-trihydroxy-21-methoxy-6,7-dimethyl-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 167364908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).