(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

C32H41ClN2O5S — CID 166674127

IUPAC(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
SMILESO=C1NS(=O)(=O)[C@H]2CCC[C@@H]2CCC[C@H](O)[C@@H]2CC[C@H]2CN2CCCCc3cc(Cl)ccc3COc3ccc1cc32
InChIInChI=1S/C32H41ClN2O5S/c33-26-13-10-25-20-40-30-15-12-23-18-28(30)35(16-2-1-5-22(25)17-26)19-24-11-14-27(24)29(36)8-3-6-21-7-4-9-31(21)41(38,39)34-32(23)37/h10,12-13,15,17-18,21,24,27,29,31,36H,1-9,11,14,16,19-20H2,(H,34,37)/t21-,24-,27+,29-,31-/m0/s1
InChIKeyUIMSKSBMZHYSNP-PTNYGQAISA-N
MW601.21 g/mol
LogP5.86
Rot. Bonds

About (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

(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 (PubChem CID 166674127) has the molecular formula C32H41ClN2O5S and a molecular weight of 601.21 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID166674127
Molecular FormulaC32H41ClN2O5S
Molecular Weight601.21 g/mol
Exact Mass600.24
IUPAC Name(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
SMILESO=C1NS(=O)(=O)[C@H]2CCC[C@@H]2CCC[C@H](O)[C@@H]2CC[C@H]2CN2CCCCc3cc(Cl)ccc3COc3ccc1cc32
InChIInChI=1S/C32H41ClN2O5S/c33-26-13-10-25-20-40-30-15-12-23-18-28(30)35(16-2-1-5-22(25)17-26)19-24-11-14-27(24)29(36)8-3-6-21-7-4-9-31(21)41(38,39)34-32(23)37/h10,12-13,15,17-18,21,24,27,29,31,36H,1-9,11,14,16,19-20H2,(H,34,37)/t21-,24-,27+,29-,31-/m0/s1
InChIKeyUIMSKSBMZHYSNP-PTNYGQAISA-N
XLogP5.86
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.21
LogP ≤ 55.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (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 with MolForge

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Related Compounds

(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,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,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
(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
(3R,6R,7S,8E,11R)-29-chloro-7-hydroxy-17,17-dioxo-13,24-dioxa-17λ6-thia-1,18-diazahexacyclo[18.15.2.03,6.011,16.023,36.026,31]heptatriaconta-8,20(37),21,23(36),26(31),27,29-heptaen-19-one
CID 166674728
(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
(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,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,10R,14S)-27-chloro-7-hydroxy-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 166675276
(19R,22R,23S,24E,27R,28S)-10-chloro-28-cyclobutyl-23-hydroxy-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),8,10,24-heptaen-31-one
CID 126732578
(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,28S)-10-chloro-28-ethyl-29,29-dioxo-5,24-dioxa-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 166675297

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is O=C1NS(=O)(=O)[C@H]2CCC[C@@H]2CCC[C@H](O)[C@@H]2CC[C@H]2CN2CCCCc3cc(Cl)ccc3COc3ccc1cc32.
What is the InChIKey of (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?
The InChIKey is UIMSKSBMZHYSNP-PTNYGQAISA-N. The full InChI is InChI=1S/C32H41ClN2O5S/c33-26-13-10-25-20-40-30-15-12-23-18-28(30)35(16-2-1-5-22(25)17-26)19-24-11-14-27(24)29(36)8-3-6-21-7-4-9-31(21)41(38,39)34-32(23)37/h10,12-13,15,17-18,21,24,27,29,31,36H,1-9,11,14,16,19-20H2,(H,34,37)/t21-,24-,27+,29-,31-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 601.21 g/mol, XLogP of 5.86, 0 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 166674127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).