(3R,6R)-27-chloro-8,8,17,17-tetraoxo-22-oxa-8λ6,17λ6-dithia-1,16-diazahexacyclo[16.15.2.19,13.03,6.021,34.024,29]hexatriaconta-9,11,13(36),18(35),19,21(34),24(29),25,27-nonaen-15-one

C31H33ClN2O6S2 — CID 148958773

IUPAC(3R,6R)-27-chloro-8,8,17,17-tetraoxo-22-oxa-8λ6,17λ6-dithia-1,16-diazahexacyclo[16.15.2.19,13.03,6.021,34.024,29]hexatriaconta-9,11,13(36),18(35),19,21(34),24(29),25,27-nonaen-15-one
SMILESO=C1Cc2cccc(c2)S(=O)(=O)C[C@@H]2CC[C@H]2CN2CCCCc3cc(Cl)ccc3COc3ccc(cc32)S(=O)(=O)N1
InChIInChI=1S/C31H33ClN2O6S2/c32-26-10-9-24-19-40-30-12-11-28-17-29(30)34(13-2-1-5-22(24)16-26)18-23-7-8-25(23)20-41(36,37)27-6-3-4-21(14-27)15-31(35)33-42(28,38)39/h3-4,6,9-12,14,16-17,23,25H,1-2,5,7-8,13,15,18-20H2,(H,33,35)/t23-,25-/m0/s1
InChIKeyPRJVXWUYPFHVTM-ZCYQVOJMSA-N
MW629.20 g/mol
LogP4.92
Rot. Bonds

About (3R,6R)-27-chloro-8,8,17,17-tetraoxo-22-oxa-8λ6,17λ6-dithia-1,16-diazahexacyclo[16.15.2.19,13.03,6.021,34.024,29]hexatriaconta-9,11,13(36),18(35),19,21(34),24(29),25,27-nonaen-15-one

(3R,6R)-27-chloro-8,8,17,17-tetraoxo-22-oxa-8λ6,17λ6-dithia-1,16-diazahexacyclo[16.15.2.19,13.03,6.021,34.024,29]hexatriaconta-9,11,13(36),18(35),19,21(34),24(29),25,27-nonaen-15-one (PubChem CID 148958773) has the molecular formula C31H33ClN2O6S2 and a molecular weight of 629.20 g/mol. Its IUPAC name is (3R,6R)-27-chloro-8,8,17,17-tetraoxo-22-oxa-8λ6,17λ6-dithia-1,16-diazahexacyclo[16.15.2.19,13.03,6.021,34.024,29]hexatriaconta-9,11,13(36),18(35),19,21(34),24(29),25,27-nonaen-15-one.

Molecular Properties

Compound Name(3R,6R)-27-chloro-8,8,17,17-tetraoxo-22-oxa-8λ6,17λ6-dithia-1,16-diazahexacyclo[16.15.2.19,13.03,6.021,34.024,29]hexatriaconta-9,11,13(36),18(35),19,21(34),24(29),25,27-nonaen-15-one
PubChem CID148958773
Molecular FormulaC31H33ClN2O6S2
Molecular Weight629.20 g/mol
Exact Mass628.15
IUPAC Name(3R,6R)-27-chloro-8,8,17,17-tetraoxo-22-oxa-8λ6,17λ6-dithia-1,16-diazahexacyclo[16.15.2.19,13.03,6.021,34.024,29]hexatriaconta-9,11,13(36),18(35),19,21(34),24(29),25,27-nonaen-15-one
SMILESO=C1Cc2cccc(c2)S(=O)(=O)C[C@@H]2CC[C@H]2CN2CCCCc3cc(Cl)ccc3COc3ccc(cc32)S(=O)(=O)N1
InChIInChI=1S/C31H33ClN2O6S2/c32-26-10-9-24-19-40-30-12-11-28-17-29(30)34(13-2-1-5-22(24)16-26)18-23-7-8-25(23)20-41(36,37)27-6-3-4-21(14-27)15-31(35)33-42(28,38)39/h3-4,6,9-12,14,16-17,23,25H,1-2,5,7-8,13,15,18-20H2,(H,33,35)/t23-,25-/m0/s1
InChIKeyPRJVXWUYPFHVTM-ZCYQVOJMSA-N
XLogP4.92
TPSA109.85 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500629.20
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (3R,6R)-27-chloro-8,8,17,17-tetraoxo-22-oxa-8λ6,17λ6-dithia-1,16-diazahexacyclo[16.15.2.19,13.03,6.021,34.024,29]hexatriaconta-9,11,13(36),18(35),19,21(34),24(29),25,27-nonaen-15-one with MolForge

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Related Compounds

(3'R,4S,6'R)-7-chloro-8',8',17',17'-tetraoxospiro[2,3-dihydro-1H-naphthalene-4,24'-22-oxa-8λ6,17λ6-dithia-1,16-diazapentacyclo[16.7.2.19,13.03,6.021,26]octacosa-9,11,13(28),18(27),19,21(26)-hexaene]-15'-one
CID 146545056
(3'S,4S,6'R)-7-chloro-8',8',17',17'-tetraoxospiro[2,3-dihydro-1H-naphthalene-4,24'-22-oxa-8λ6,17λ6-dithia-1,7,16-triazapentacyclo[16.7.2.19,13.03,6.021,26]octacosa-9,11,13(28),18(27),19,21(26)-hexaene]-15'-one
CID 146595491
(3R,6S)-27-chloro-10-[2-[4-(2-methoxyethyl)piperazin-1-yl]ethoxy]-17,17-dioxo-8,22-dioxa-17λ6-thia-1,16,36-triazahexacyclo[16.15.2.19,13.03,6.021,34.024,29]hexatriaconta-9,11,13(36),18(35),19,21(34),24(29),25,27-nonaen-15-one
CID 146599916
(19S,22R,26E,28R)-10-chloro-24,28-dimethyl-23,23,31,31-tetraoxo-5-oxa-23λ6,31λ6-dithia-17,24,30-triazapentacyclo[15.14.2.04,33.07,12.019,22]tritriaconta-1(32),2,4(33),7(12),8,10,26-heptaen-29-one
CID 146595864
(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,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
(19R,22R,23S,24E)-10-chloro-23-hydroxy-27-methyl-31,31-dioxospiro[5-oxa-31λ6-thia-17,27,30-triazapentacyclo[15.14.2.04,33.07,12.019,22]tritriaconta-1(32),2,4(33),7(12),8,10,24-heptaene-28,1'-cyclobutane]-29-one
CID 167299254
(19R,22R,23R,24E,27S,28S)-10-chloro-23-hydroxy-28-(methoxymethyl)-27-methyl-31,31-dioxo-5-oxa-31λ6-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-29-one
CID 163509688
(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,24E)-10-chloro-23-[2-(diethylamino)ethoxy]-28,28-dimethyl-31,31-dioxo-5,27-dioxa-31λ6-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-29-one
CID 167299349
(11E)-26-chloro-13-[1-(1-methylsulfonylpiperidin-4-yl)azetidin-3-yl]-16,16-dioxo-9,21-dioxa-16λ6-thia-1,7,15-triazapentacyclo[15.15.2.03,7.020,33.023,28]tetratriaconta-11,17(34),18,20(33),23(28),24,26-heptaene-8,14-dione
CID 167299233

Frequently Asked Questions

What is the IUPAC name of (3R,6R)-27-chloro-8,8,17,17-tetraoxo-22-oxa-8λ6,17λ6-dithia-1,16-diazahexacyclo[16.15.2.19,13.03,6.021,34.024,29]hexatriaconta-9,11,13(36),18(35),19,21(34),24(29),25,27-nonaen-15-one?
The IUPAC name of (3R,6R)-27-chloro-8,8,17,17-tetraoxo-22-oxa-8λ6,17λ6-dithia-1,16-diazahexacyclo[16.15.2.19,13.03,6.021,34.024,29]hexatriaconta-9,11,13(36),18(35),19,21(34),24(29),25,27-nonaen-15-one (CID 148958773) is (3R,6R)-27-chloro-8,8,17,17-tetraoxo-22-oxa-8λ6,17λ6-dithia-1,16-diazahexacyclo[16.15.2.19,13.03,6.021,34.024,29]hexatriaconta-9,11,13(36),18(35),19,21(34),24(29),25,27-nonaen-15-one.
What is the SMILES notation for (3R,6R)-27-chloro-8,8,17,17-tetraoxo-22-oxa-8λ6,17λ6-dithia-1,16-diazahexacyclo[16.15.2.19,13.03,6.021,34.024,29]hexatriaconta-9,11,13(36),18(35),19,21(34),24(29),25,27-nonaen-15-one?
The canonical SMILES for (3R,6R)-27-chloro-8,8,17,17-tetraoxo-22-oxa-8λ6,17λ6-dithia-1,16-diazahexacyclo[16.15.2.19,13.03,6.021,34.024,29]hexatriaconta-9,11,13(36),18(35),19,21(34),24(29),25,27-nonaen-15-one is O=C1Cc2cccc(c2)S(=O)(=O)C[C@@H]2CC[C@H]2CN2CCCCc3cc(Cl)ccc3COc3ccc(cc32)S(=O)(=O)N1.
What is the InChIKey of (3R,6R)-27-chloro-8,8,17,17-tetraoxo-22-oxa-8λ6,17λ6-dithia-1,16-diazahexacyclo[16.15.2.19,13.03,6.021,34.024,29]hexatriaconta-9,11,13(36),18(35),19,21(34),24(29),25,27-nonaen-15-one?
The InChIKey is PRJVXWUYPFHVTM-ZCYQVOJMSA-N. The full InChI is InChI=1S/C31H33ClN2O6S2/c32-26-10-9-24-19-40-30-12-11-28-17-29(30)34(13-2-1-5-22(24)16-26)18-23-7-8-25(23)20-41(36,37)27-6-3-4-21(14-27)15-31(35)33-42(28,38)39/h3-4,6,9-12,14,16-17,23,25H,1-2,5,7-8,13,15,18-20H2,(H,33,35)/t23-,25-/m0/s1.
What are the key properties of (3R,6R)-27-chloro-8,8,17,17-tetraoxo-22-oxa-8λ6,17λ6-dithia-1,16-diazahexacyclo[16.15.2.19,13.03,6.021,34.024,29]hexatriaconta-9,11,13(36),18(35),19,21(34),24(29),25,27-nonaen-15-one?
(3R,6R)-27-chloro-8,8,17,17-tetraoxo-22-oxa-8λ6,17λ6-dithia-1,16-diazahexacyclo[16.15.2.19,13.03,6.021,34.024,29]hexatriaconta-9,11,13(36),18(35),19,21(34),24(29),25,27-nonaen-15-one has a molecular weight of 629.20 g/mol, XLogP of 4.92, 0 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,6R)-27-chloro-8,8,17,17-tetraoxo-22-oxa-8λ6,17λ6-dithia-1,16-diazahexacyclo[16.15.2.19,13.03,6.021,34.024,29]hexatriaconta-9,11,13(36),18(35),19,21(34),24(29),25,27-nonaen-15-one is sourced from PubChem (CID 148958773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).