(19R,22R,23R,25R,27R)-10-chloro-23-hydroxy-25,27-dimethyl-29,29-dioxo-5-oxa-29λ6-thia-17,30-diazapentacyclo[15.14.2.04,33.07,12.019,22]tritriaconta-1(32),2,4(33),7(12),8,10-hexaen-31-one

C31H41ClN2O5S — CID 166675380

IUPAC(19R,22R,23R,25R,27R)-10-chloro-23-hydroxy-25,27-dimethyl-29,29-dioxo-5-oxa-29λ6-thia-17,30-diazapentacyclo[15.14.2.04,33.07,12.019,22]tritriaconta-1(32),2,4(33),7(12),8,10-hexaen-31-one
SMILESC[C@@H]1C[C@@H](C)CS(=O)(=O)NC(=O)c2ccc3c(c2)N(CCCCc2cc(Cl)ccc2CO3)C[C@@H]2CC[C@H]2[C@H](O)C1
InChIInChI=1S/C31H41ClN2O5S/c1-20-13-21(2)19-40(37,38)33-31(36)23-8-11-30-28(16-23)34(17-24-7-10-27(24)29(35)14-20)12-4-3-5-22-15-26(32)9-6-25(22)18-39-30/h6,8-9,11,15-16,20-21,24,27,29,35H,3-5,7,10,12-14,17-19H2,1-2H3,(H,33,36)/t20-,21-,24+,27-,29-/m1/s1
InChIKeyMYYBAFWHDJGFDE-BYCPIBNYSA-N
MW589.20 g/mol
LogP5.57
Rot. Bonds

About (19R,22R,23R,25R,27R)-10-chloro-23-hydroxy-25,27-dimethyl-29,29-dioxo-5-oxa-29λ6-thia-17,30-diazapentacyclo[15.14.2.04,33.07,12.019,22]tritriaconta-1(32),2,4(33),7(12),8,10-hexaen-31-one

(19R,22R,23R,25R,27R)-10-chloro-23-hydroxy-25,27-dimethyl-29,29-dioxo-5-oxa-29λ6-thia-17,30-diazapentacyclo[15.14.2.04,33.07,12.019,22]tritriaconta-1(32),2,4(33),7(12),8,10-hexaen-31-one (PubChem CID 166675380) has the molecular formula C31H41ClN2O5S and a molecular weight of 589.20 g/mol. Its IUPAC name is (19R,22R,23R,25R,27R)-10-chloro-23-hydroxy-25,27-dimethyl-29,29-dioxo-5-oxa-29λ6-thia-17,30-diazapentacyclo[15.14.2.04,33.07,12.019,22]tritriaconta-1(32),2,4(33),7(12),8,10-hexaen-31-one.

Molecular Properties

Compound Name(19R,22R,23R,25R,27R)-10-chloro-23-hydroxy-25,27-dimethyl-29,29-dioxo-5-oxa-29λ6-thia-17,30-diazapentacyclo[15.14.2.04,33.07,12.019,22]tritriaconta-1(32),2,4(33),7(12),8,10-hexaen-31-one
PubChem CID166675380
Molecular FormulaC31H41ClN2O5S
Molecular Weight589.20 g/mol
Exact Mass588.24
IUPAC Name(19R,22R,23R,25R,27R)-10-chloro-23-hydroxy-25,27-dimethyl-29,29-dioxo-5-oxa-29λ6-thia-17,30-diazapentacyclo[15.14.2.04,33.07,12.019,22]tritriaconta-1(32),2,4(33),7(12),8,10-hexaen-31-one
SMILESC[C@@H]1C[C@@H](C)CS(=O)(=O)NC(=O)c2ccc3c(c2)N(CCCCc2cc(Cl)ccc2CO3)C[C@@H]2CC[C@H]2[C@H](O)C1
InChIInChI=1S/C31H41ClN2O5S/c1-20-13-21(2)19-40(37,38)33-31(36)23-8-11-30-28(16-23)34(17-24-7-10-27(24)29(35)14-20)12-4-3-5-22-15-26(32)9-6-25(22)18-39-30/h6,8-9,11,15-16,20-21,24,27,29,35H,3-5,7,10,12-14,17-19H2,1-2H3,(H,33,36)/t20-,21-,24+,27-,29-/m1/s1
InChIKeyMYYBAFWHDJGFDE-BYCPIBNYSA-N
XLogP5.57
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.20
LogP ≤ 55.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (19R,22R,23R,25R,27R)-10-chloro-23-hydroxy-25,27-dimethyl-29,29-dioxo-5-oxa-29λ6-thia-17,30-diazapentacyclo[15.14.2.04,33.07,12.019,22]tritriaconta-1(32),2,4(33),7(12),8,10-hexaen-31-one with MolForge

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Related Compounds

(19R,22R,23S,25R,27S)-10-chloro-23-hydroxy-25,27-dimethyl-29,29-dioxo-5-oxa-29λ6-thia-17,30-diazapentacyclo[15.14.2.04,33.07,12.019,22]tritriaconta-1(32),2,4(33),7(12),8,10-hexaen-31-one
CID 166673982
(19R,22S,23R,24E,26R,27R)-10-chloro-23-hydroxy-26,27-dimethyl-29,29-dioxo-5-oxa-29λ6-thia-17,30-diazapentacyclo[15.14.2.04,33.07,12.019,22]tritriaconta-1(32),2,4(33),7(12),8,10,24-heptaen-31-one
CID 166675187
(19R,22R,23S)-10-chloro-23-hydroxy-29,29-dioxo-5-oxa-29λ6-thia-17,30-diazahexacyclo[15.14.2.126,28.04,33.07,12.019,22]tetratriaconta-1(32),2,4(33),7(12),8,10-hexaen-31-one
CID 166673677
(19R,22R,23R,25S,27S,28R)-10-chloro-23-hydroxy-27,28-dimethyl-25-morpholin-4-yl-29,29-dioxo-5-oxa-29λ6-thia-17,30-diazapentacyclo[15.14.2.04,33.07,12.019,22]tritriaconta-1(32),2,4(33),7(12),8,10-hexaen-31-one
CID 166673795
(19R,22R,23S,28S)-10-chloro-28-ethyl-23-hydroxy-29,29-dioxo-5-oxa-29λ6-thia-17,30-diazapentacyclo[15.14.2.04,33.07,12.019,22]tritriaconta-1(32),2,4(33),7(12),8,10-hexaen-31-one
CID 126548531
(19R,22R,23R,27S)-10-chloro-23-[5-(dimethylamino)-1,3-dioxan-2-yl]-27-methyl-29,29-dioxo-5-oxa-29λ6-thia-17,30-diazapentacyclo[15.14.2.04,33.07,12.019,22]tritriaconta-1(32),2,4(33),7(12),8,10-hexaen-31-one
CID 163676265
(3R,6R,7S,11S,15S)-28-chloro-7-hydroxy-16,16-dioxo-23-oxa-16λ6-thia-1,17-diazahexacyclo[17.15.2.03,6.011,15.022,35.025,30]hexatriaconta-19(36),20,22(35),25(30),26,28-hexaen-18-one
CID 166674127
(3R,6R,7S,11R,14R)-27-chloro-7-hydroxy-15,15-dioxo-22-oxa-15λ6-thia-1,16-diazahexacyclo[16.15.2.03,6.011,14.021,34.024,29]pentatriaconta-18(35),19,21(34),24(29),25,27-hexaen-17-one
CID 166674188
(19R,22R,23R,26S,27S)-10-chloro-23-[5-(dimethylamino)-1,3-dioxan-2-yl]-26,27-dimethyl-29,29-dioxo-5-oxa-29λ6-thia-17,30-diazapentacyclo[15.14.2.04,33.07,12.019,22]tritriaconta-1(32),2,4(33),7(12),8,10-hexaen-31-one
CID 142532739
2-[[(19R,22R,23S,25R,27S,28R)-10-chloro-23-hydroxy-27,28-dimethyl-29,29,31-trioxo-5-oxa-29λ6-thia-17,30-diazapentacyclo[15.14.2.04,33.07,12.019,22]tritriaconta-1(32),2,4(33),7(12),8,10-hexaen-25-yl]-methylamino]acetic acid
CID 166674367
(19R,22R,23R,25Z,28R)-10-chloro-23-hydroxy-29,29-dioxo-28-propan-2-yl-5-oxa-29λ6-thia-17,30-diazapentacyclo[15.14.2.04,33.07,12.019,22]tritriaconta-1(32),2,4(33),7(12),8,10,25-heptaen-31-one
CID 166675267
(3R,6R,7S,8E,10S,14R,36S)-27-chloro-7-hydroxy-36-methyl-15,15-dioxo-22-oxa-15λ6-thia-1,16-diazahexacyclo[16.15.2.110,14.03,6.021,34.024,29]hexatriaconta-8,18(35),19,21(34),24(29),25,27-heptaen-17-one
CID 166673790

Frequently Asked Questions

What is the IUPAC name of (19R,22R,23R,25R,27R)-10-chloro-23-hydroxy-25,27-dimethyl-29,29-dioxo-5-oxa-29λ6-thia-17,30-diazapentacyclo[15.14.2.04,33.07,12.019,22]tritriaconta-1(32),2,4(33),7(12),8,10-hexaen-31-one?
The IUPAC name of (19R,22R,23R,25R,27R)-10-chloro-23-hydroxy-25,27-dimethyl-29,29-dioxo-5-oxa-29λ6-thia-17,30-diazapentacyclo[15.14.2.04,33.07,12.019,22]tritriaconta-1(32),2,4(33),7(12),8,10-hexaen-31-one (CID 166675380) is (19R,22R,23R,25R,27R)-10-chloro-23-hydroxy-25,27-dimethyl-29,29-dioxo-5-oxa-29λ6-thia-17,30-diazapentacyclo[15.14.2.04,33.07,12.019,22]tritriaconta-1(32),2,4(33),7(12),8,10-hexaen-31-one.
What is the SMILES notation for (19R,22R,23R,25R,27R)-10-chloro-23-hydroxy-25,27-dimethyl-29,29-dioxo-5-oxa-29λ6-thia-17,30-diazapentacyclo[15.14.2.04,33.07,12.019,22]tritriaconta-1(32),2,4(33),7(12),8,10-hexaen-31-one?
The canonical SMILES for (19R,22R,23R,25R,27R)-10-chloro-23-hydroxy-25,27-dimethyl-29,29-dioxo-5-oxa-29λ6-thia-17,30-diazapentacyclo[15.14.2.04,33.07,12.019,22]tritriaconta-1(32),2,4(33),7(12),8,10-hexaen-31-one is C[C@@H]1C[C@@H](C)CS(=O)(=O)NC(=O)c2ccc3c(c2)N(CCCCc2cc(Cl)ccc2CO3)C[C@@H]2CC[C@H]2[C@H](O)C1.
What is the InChIKey of (19R,22R,23R,25R,27R)-10-chloro-23-hydroxy-25,27-dimethyl-29,29-dioxo-5-oxa-29λ6-thia-17,30-diazapentacyclo[15.14.2.04,33.07,12.019,22]tritriaconta-1(32),2,4(33),7(12),8,10-hexaen-31-one?
The InChIKey is MYYBAFWHDJGFDE-BYCPIBNYSA-N. The full InChI is InChI=1S/C31H41ClN2O5S/c1-20-13-21(2)19-40(37,38)33-31(36)23-8-11-30-28(16-23)34(17-24-7-10-27(24)29(35)14-20)12-4-3-5-22-15-26(32)9-6-25(22)18-39-30/h6,8-9,11,15-16,20-21,24,27,29,35H,3-5,7,10,12-14,17-19H2,1-2H3,(H,33,36)/t20-,21-,24+,27-,29-/m1/s1.
What are the key properties of (19R,22R,23R,25R,27R)-10-chloro-23-hydroxy-25,27-dimethyl-29,29-dioxo-5-oxa-29λ6-thia-17,30-diazapentacyclo[15.14.2.04,33.07,12.019,22]tritriaconta-1(32),2,4(33),7(12),8,10-hexaen-31-one?
(19R,22R,23R,25R,27R)-10-chloro-23-hydroxy-25,27-dimethyl-29,29-dioxo-5-oxa-29λ6-thia-17,30-diazapentacyclo[15.14.2.04,33.07,12.019,22]tritriaconta-1(32),2,4(33),7(12),8,10-hexaen-31-one has a molecular weight of 589.20 g/mol, XLogP of 5.57, 0 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (19R,22R,23R,25R,27R)-10-chloro-23-hydroxy-25,27-dimethyl-29,29-dioxo-5-oxa-29λ6-thia-17,30-diazapentacyclo[15.14.2.04,33.07,12.019,22]tritriaconta-1(32),2,4(33),7(12),8,10-hexaen-31-one is sourced from PubChem (CID 166675380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).