(19R,21R,22S)-8-chloro-3,10,19,21,22,26-hexahydroxy-15-methoxy-6-methyl-7-propyl-17-oxa-6-azahexacyclo[12.12.0.02,11.04,9.016,25.018,23]hexacosa-1(14),2(11),3,7,9,15,18(23),25-octaene-5,24-dione

C29H28ClNO10 — CID 53473939

IUPAC(19R,21R,22S)-8-chloro-3,10,19,21,22,26-hexahydroxy-15-methoxy-6-methyl-7-propyl-17-oxa-6-azahexacyclo[12.12.0.02,11.04,9.016,25.018,23]hexacosa-1(14),2(11),3,7,9,15,18(23),25-octaene-5,24-dione
SMILESCCCc1c(Cl)c2c(O)c3c(c(O)c2c(=O)n1C)-c1c(c(OC)c2oc4c(c(=O)c2c1O)[C@H](O)[C@H](O)C[C@H]4O)CC3
InChIInChI=1S/C29H28ClNO10/c1-4-5-11-20(30)16-17(29(39)31(11)2)23(36)14-9(21(16)34)6-7-10-15(14)24(37)19-25(38)18-22(35)12(32)8-13(33)27(18)41-28(19)26(10)40-3/h12-13,22,32-37H,4-8H2,1-3H3/t12-,13-,22-/m1/s1
InChIKeyNEZGGHIIKFHZCZ-GIYNXVAASA-N
MW585.99 g/mol
LogP2.97
Rot. Bonds3

About (19R,21R,22S)-8-chloro-3,10,19,21,22,26-hexahydroxy-15-methoxy-6-methyl-7-propyl-17-oxa-6-azahexacyclo[12.12.0.02,11.04,9.016,25.018,23]hexacosa-1(14),2(11),3,7,9,15,18(23),25-octaene-5,24-dione

(19R,21R,22S)-8-chloro-3,10,19,21,22,26-hexahydroxy-15-methoxy-6-methyl-7-propyl-17-oxa-6-azahexacyclo[12.12.0.02,11.04,9.016,25.018,23]hexacosa-1(14),2(11),3,7,9,15,18(23),25-octaene-5,24-dione (PubChem CID 53473939) has the molecular formula C29H28ClNO10 and a molecular weight of 585.99 g/mol. Its IUPAC name is (19R,21R,22S)-8-chloro-3,10,19,21,22,26-hexahydroxy-15-methoxy-6-methyl-7-propyl-17-oxa-6-azahexacyclo[12.12.0.02,11.04,9.016,25.018,23]hexacosa-1(14),2(11),3,7,9,15,18(23),25-octaene-5,24-dione.

Molecular Properties

Compound Name(19R,21R,22S)-8-chloro-3,10,19,21,22,26-hexahydroxy-15-methoxy-6-methyl-7-propyl-17-oxa-6-azahexacyclo[12.12.0.02,11.04,9.016,25.018,23]hexacosa-1(14),2(11),3,7,9,15,18(23),25-octaene-5,24-dione
PubChem CID53473939
Molecular FormulaC29H28ClNO10
Molecular Weight585.99 g/mol
Exact Mass585.14
IUPAC Name(19R,21R,22S)-8-chloro-3,10,19,21,22,26-hexahydroxy-15-methoxy-6-methyl-7-propyl-17-oxa-6-azahexacyclo[12.12.0.02,11.04,9.016,25.018,23]hexacosa-1(14),2(11),3,7,9,15,18(23),25-octaene-5,24-dione
SMILESCCCc1c(Cl)c2c(O)c3c(c(O)c2c(=O)n1C)-c1c(c(OC)c2oc4c(c(=O)c2c1O)[C@H](O)[C@H](O)C[C@H]4O)CC3
InChIInChI=1S/C29H28ClNO10/c1-4-5-11-20(30)16-17(29(39)31(11)2)23(36)14-9(21(16)34)6-7-10-15(14)24(37)19-25(38)18-22(35)12(32)8-13(33)27(18)41-28(19)26(10)40-3/h12-13,22,32-37H,4-8H2,1-3H3/t12-,13-,22-/m1/s1
InChIKeyNEZGGHIIKFHZCZ-GIYNXVAASA-N
XLogP2.97
TPSA182.82 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds3
Heavy Atoms41
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500585.99
LogP ≤ 52.97
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroquinone', 'substructure': 'N/A'}

Analyze (19R,21R,22S)-8-chloro-3,10,19,21,22,26-hexahydroxy-15-methoxy-6-methyl-7-propyl-17-oxa-6-azahexacyclo[12.12.0.02,11.04,9.016,25.018,23]hexacosa-1(14),2(11),3,7,9,15,18(23),25-octaene-5,24-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (19R,21R,22S)-8-chloro-3,10,19,21,22,26-hexahydroxy-15-methoxy-6-methyl-7-propyl-17-oxa-6-azahexacyclo[12.12.0.02,11.04,9.016,25.018,23]hexacosa-1(14),2(11),3,7,9,15,18(23),25-octaene-5,24-dione?
The IUPAC name of (19R,21R,22S)-8-chloro-3,10,19,21,22,26-hexahydroxy-15-methoxy-6-methyl-7-propyl-17-oxa-6-azahexacyclo[12.12.0.02,11.04,9.016,25.018,23]hexacosa-1(14),2(11),3,7,9,15,18(23),25-octaene-5,24-dione (CID 53473939) is (19R,21R,22S)-8-chloro-3,10,19,21,22,26-hexahydroxy-15-methoxy-6-methyl-7-propyl-17-oxa-6-azahexacyclo[12.12.0.02,11.04,9.016,25.018,23]hexacosa-1(14),2(11),3,7,9,15,18(23),25-octaene-5,24-dione.
What is the SMILES notation for (19R,21R,22S)-8-chloro-3,10,19,21,22,26-hexahydroxy-15-methoxy-6-methyl-7-propyl-17-oxa-6-azahexacyclo[12.12.0.02,11.04,9.016,25.018,23]hexacosa-1(14),2(11),3,7,9,15,18(23),25-octaene-5,24-dione?
The canonical SMILES for (19R,21R,22S)-8-chloro-3,10,19,21,22,26-hexahydroxy-15-methoxy-6-methyl-7-propyl-17-oxa-6-azahexacyclo[12.12.0.02,11.04,9.016,25.018,23]hexacosa-1(14),2(11),3,7,9,15,18(23),25-octaene-5,24-dione is CCCc1c(Cl)c2c(O)c3c(c(O)c2c(=O)n1C)-c1c(c(OC)c2oc4c(c(=O)c2c1O)[C@H](O)[C@H](O)C[C@H]4O)CC3.
What is the InChIKey of (19R,21R,22S)-8-chloro-3,10,19,21,22,26-hexahydroxy-15-methoxy-6-methyl-7-propyl-17-oxa-6-azahexacyclo[12.12.0.02,11.04,9.016,25.018,23]hexacosa-1(14),2(11),3,7,9,15,18(23),25-octaene-5,24-dione?
The InChIKey is NEZGGHIIKFHZCZ-GIYNXVAASA-N. The full InChI is InChI=1S/C29H28ClNO10/c1-4-5-11-20(30)16-17(29(39)31(11)2)23(36)14-9(21(16)34)6-7-10-15(14)24(37)19-25(38)18-22(35)12(32)8-13(33)27(18)41-28(19)26(10)40-3/h12-13,22,32-37H,4-8H2,1-3H3/t12-,13-,22-/m1/s1.
What are the key properties of (19R,21R,22S)-8-chloro-3,10,19,21,22,26-hexahydroxy-15-methoxy-6-methyl-7-propyl-17-oxa-6-azahexacyclo[12.12.0.02,11.04,9.016,25.018,23]hexacosa-1(14),2(11),3,7,9,15,18(23),25-octaene-5,24-dione?
(19R,21R,22S)-8-chloro-3,10,19,21,22,26-hexahydroxy-15-methoxy-6-methyl-7-propyl-17-oxa-6-azahexacyclo[12.12.0.02,11.04,9.016,25.018,23]hexacosa-1(14),2(11),3,7,9,15,18(23),25-octaene-5,24-dione has a molecular weight of 585.99 g/mol, XLogP of 2.97, 3 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (19R,21R,22S)-8-chloro-3,10,19,21,22,26-hexahydroxy-15-methoxy-6-methyl-7-propyl-17-oxa-6-azahexacyclo[12.12.0.02,11.04,9.016,25.018,23]hexacosa-1(14),2(11),3,7,9,15,18(23),25-octaene-5,24-dione is sourced from PubChem (CID 53473939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).