(13S,21R,22S,24R)-8-chloro-3,22,28-trihydroxy-21,24-dimethoxy-7-methyl-14,16,19-trioxa-6-azaheptacyclo[15.11.1.02,11.04,9.013,29.018,27.020,25]nonacosa-1(29),2,4(9),7,10,17,20(25),27-octaene-5,26-dione

C28H24ClNO10 — CID 139588977

IUPAC(13S,21R,22S,24R)-8-chloro-3,22,28-trihydroxy-21,24-dimethoxy-7-methyl-14,16,19-trioxa-6-azaheptacyclo[15.11.1.02,11.04,9.013,29.018,27.020,25]nonacosa-1(29),2,4(9),7,10,17,20(25),27-octaene-5,26-dione
SMILESCO[C@@H]1C[C@H](O)[C@@H](OC)c2oc3c4c5c(c(O)c3c(=O)c21)-c1c(cc2c(Cl)c(C)[nH]c(=O)c2c1O)C[C@@H]5OCO4
InChIInChI=1S/C28H24ClNO10/c1-8-20(29)10-4-9-5-13-16-18(14(9)21(32)15(10)28(35)30-8)23(34)19-22(33)17-12(36-2)6-11(31)24(37-3)26(17)40-27(19)25(16)39-7-38-13/h4,11-13,24,31-32,34H,5-7H2,1-3H3,(H,30,35)/t11-,12+,13-,24+/m0/s1
InChIKeySVHJSMAYFCQFKH-KLZBHDGLSA-N
MW569.95 g/mol
LogP3.78
Rot. Bonds2

About (13S,21R,22S,24R)-8-chloro-3,22,28-trihydroxy-21,24-dimethoxy-7-methyl-14,16,19-trioxa-6-azaheptacyclo[15.11.1.02,11.04,9.013,29.018,27.020,25]nonacosa-1(29),2,4(9),7,10,17,20(25),27-octaene-5,26-dione

(13S,21R,22S,24R)-8-chloro-3,22,28-trihydroxy-21,24-dimethoxy-7-methyl-14,16,19-trioxa-6-azaheptacyclo[15.11.1.02,11.04,9.013,29.018,27.020,25]nonacosa-1(29),2,4(9),7,10,17,20(25),27-octaene-5,26-dione (PubChem CID 139588977) has the molecular formula C28H24ClNO10 and a molecular weight of 569.95 g/mol. Its IUPAC name is (13S,21R,22S,24R)-8-chloro-3,22,28-trihydroxy-21,24-dimethoxy-7-methyl-14,16,19-trioxa-6-azaheptacyclo[15.11.1.02,11.04,9.013,29.018,27.020,25]nonacosa-1(29),2,4(9),7,10,17,20(25),27-octaene-5,26-dione.

Molecular Properties

Compound Name(13S,21R,22S,24R)-8-chloro-3,22,28-trihydroxy-21,24-dimethoxy-7-methyl-14,16,19-trioxa-6-azaheptacyclo[15.11.1.02,11.04,9.013,29.018,27.020,25]nonacosa-1(29),2,4(9),7,10,17,20(25),27-octaene-5,26-dione
PubChem CID139588977
Molecular FormulaC28H24ClNO10
Molecular Weight569.95 g/mol
Exact Mass569.11
IUPAC Name(13S,21R,22S,24R)-8-chloro-3,22,28-trihydroxy-21,24-dimethoxy-7-methyl-14,16,19-trioxa-6-azaheptacyclo[15.11.1.02,11.04,9.013,29.018,27.020,25]nonacosa-1(29),2,4(9),7,10,17,20(25),27-octaene-5,26-dione
SMILESCO[C@@H]1C[C@H](O)[C@@H](OC)c2oc3c4c5c(c(O)c3c(=O)c21)-c1c(cc2c(Cl)c(C)[nH]c(=O)c2c1O)C[C@@H]5OCO4
InChIInChI=1S/C28H24ClNO10/c1-8-20(29)10-4-9-5-13-16-18(14(9)21(32)15(10)28(35)30-8)23(34)19-22(33)17-12(36-2)6-11(31)24(37-3)26(17)40-27(19)25(16)39-7-38-13/h4,11-13,24,31-32,34H,5-7H2,1-3H3,(H,30,35)/t11-,12+,13-,24+/m0/s1
InChIKeySVHJSMAYFCQFKH-KLZBHDGLSA-N
XLogP3.78
TPSA160.68 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds2
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.95
LogP ≤ 53.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze (13S,21R,22S,24R)-8-chloro-3,22,28-trihydroxy-21,24-dimethoxy-7-methyl-14,16,19-trioxa-6-azaheptacyclo[15.11.1.02,11.04,9.013,29.018,27.020,25]nonacosa-1(29),2,4(9),7,10,17,20(25),27-octaene-5,26-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (13S,21R,22S,24R)-8-chloro-3,22,28-trihydroxy-21,24-dimethoxy-7-methyl-14,16,19-trioxa-6-azaheptacyclo[15.11.1.02,11.04,9.013,29.018,27.020,25]nonacosa-1(29),2,4(9),7,10,17,20(25),27-octaene-5,26-dione?
The IUPAC name of (13S,21R,22S,24R)-8-chloro-3,22,28-trihydroxy-21,24-dimethoxy-7-methyl-14,16,19-trioxa-6-azaheptacyclo[15.11.1.02,11.04,9.013,29.018,27.020,25]nonacosa-1(29),2,4(9),7,10,17,20(25),27-octaene-5,26-dione (CID 139588977) is (13S,21R,22S,24R)-8-chloro-3,22,28-trihydroxy-21,24-dimethoxy-7-methyl-14,16,19-trioxa-6-azaheptacyclo[15.11.1.02,11.04,9.013,29.018,27.020,25]nonacosa-1(29),2,4(9),7,10,17,20(25),27-octaene-5,26-dione.
What is the SMILES notation for (13S,21R,22S,24R)-8-chloro-3,22,28-trihydroxy-21,24-dimethoxy-7-methyl-14,16,19-trioxa-6-azaheptacyclo[15.11.1.02,11.04,9.013,29.018,27.020,25]nonacosa-1(29),2,4(9),7,10,17,20(25),27-octaene-5,26-dione?
The canonical SMILES for (13S,21R,22S,24R)-8-chloro-3,22,28-trihydroxy-21,24-dimethoxy-7-methyl-14,16,19-trioxa-6-azaheptacyclo[15.11.1.02,11.04,9.013,29.018,27.020,25]nonacosa-1(29),2,4(9),7,10,17,20(25),27-octaene-5,26-dione is CO[C@@H]1C[C@H](O)[C@@H](OC)c2oc3c4c5c(c(O)c3c(=O)c21)-c1c(cc2c(Cl)c(C)[nH]c(=O)c2c1O)C[C@@H]5OCO4.
What is the InChIKey of (13S,21R,22S,24R)-8-chloro-3,22,28-trihydroxy-21,24-dimethoxy-7-methyl-14,16,19-trioxa-6-azaheptacyclo[15.11.1.02,11.04,9.013,29.018,27.020,25]nonacosa-1(29),2,4(9),7,10,17,20(25),27-octaene-5,26-dione?
The InChIKey is SVHJSMAYFCQFKH-KLZBHDGLSA-N. The full InChI is InChI=1S/C28H24ClNO10/c1-8-20(29)10-4-9-5-13-16-18(14(9)21(32)15(10)28(35)30-8)23(34)19-22(33)17-12(36-2)6-11(31)24(37-3)26(17)40-27(19)25(16)39-7-38-13/h4,11-13,24,31-32,34H,5-7H2,1-3H3,(H,30,35)/t11-,12+,13-,24+/m0/s1.
What are the key properties of (13S,21R,22S,24R)-8-chloro-3,22,28-trihydroxy-21,24-dimethoxy-7-methyl-14,16,19-trioxa-6-azaheptacyclo[15.11.1.02,11.04,9.013,29.018,27.020,25]nonacosa-1(29),2,4(9),7,10,17,20(25),27-octaene-5,26-dione?
(13S,21R,22S,24R)-8-chloro-3,22,28-trihydroxy-21,24-dimethoxy-7-methyl-14,16,19-trioxa-6-azaheptacyclo[15.11.1.02,11.04,9.013,29.018,27.020,25]nonacosa-1(29),2,4(9),7,10,17,20(25),27-octaene-5,26-dione has a molecular weight of 569.95 g/mol, XLogP of 3.78, 2 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (13S,21R,22S,24R)-8-chloro-3,22,28-trihydroxy-21,24-dimethoxy-7-methyl-14,16,19-trioxa-6-azaheptacyclo[15.11.1.02,11.04,9.013,29.018,27.020,25]nonacosa-1(29),2,4(9),7,10,17,20(25),27-octaene-5,26-dione is sourced from PubChem (CID 139588977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).