(3R,6R,7R,10S,11S)-27-chloro-10-methyl-15,15-dioxo-8,12,22-trioxa-15λ6-thia-1,16-diazahexacyclo[16.15.2.17,11.03,6.021,34.024,29]hexatriaconta-18(35),19,21(34),24(29),25,27-hexaen-17-one

C31H39ClN2O6S — CID 166675183

IUPAC(3R,6R,7R,10S,11S)-27-chloro-10-methyl-15,15-dioxo-8,12,22-trioxa-15λ6-thia-1,16-diazahexacyclo[16.15.2.17,11.03,6.021,34.024,29]hexatriaconta-18(35),19,21(34),24(29),25,27-hexaen-17-one
SMILESC[C@H]1CO[C@@H]2C[C@@H]1OCCS(=O)(=O)NC(=O)c1ccc3c(c1)N(CCCCc1cc(Cl)ccc1CO3)C[C@@H]1CC[C@H]12
InChIInChI=1S/C31H39ClN2O6S/c1-20-18-39-30-16-29(20)38-12-13-41(36,37)33-31(35)22-7-10-28-27(15-22)34(17-23-6-9-26(23)30)11-3-2-4-21-14-25(32)8-5-24(21)19-40-28/h5,7-8,10,14-15,20,23,26,29-30H,2-4,6,9,11-13,16-19H2,1H3,(H,33,35)/t20-,23-,26+,29-,30+/m0/s1
InChIKeyRVVVHYUTTHNNCH-KMKYRTFGSA-N
MW603.18 g/mol
LogP4.97
Rot. Bonds

About (3R,6R,7R,10S,11S)-27-chloro-10-methyl-15,15-dioxo-8,12,22-trioxa-15λ6-thia-1,16-diazahexacyclo[16.15.2.17,11.03,6.021,34.024,29]hexatriaconta-18(35),19,21(34),24(29),25,27-hexaen-17-one

(3R,6R,7R,10S,11S)-27-chloro-10-methyl-15,15-dioxo-8,12,22-trioxa-15λ6-thia-1,16-diazahexacyclo[16.15.2.17,11.03,6.021,34.024,29]hexatriaconta-18(35),19,21(34),24(29),25,27-hexaen-17-one (PubChem CID 166675183) has the molecular formula C31H39ClN2O6S and a molecular weight of 603.18 g/mol. Its IUPAC name is (3R,6R,7R,10S,11S)-27-chloro-10-methyl-15,15-dioxo-8,12,22-trioxa-15λ6-thia-1,16-diazahexacyclo[16.15.2.17,11.03,6.021,34.024,29]hexatriaconta-18(35),19,21(34),24(29),25,27-hexaen-17-one.

Molecular Properties

Compound Name(3R,6R,7R,10S,11S)-27-chloro-10-methyl-15,15-dioxo-8,12,22-trioxa-15λ6-thia-1,16-diazahexacyclo[16.15.2.17,11.03,6.021,34.024,29]hexatriaconta-18(35),19,21(34),24(29),25,27-hexaen-17-one
PubChem CID166675183
Molecular FormulaC31H39ClN2O6S
Molecular Weight603.18 g/mol
Exact Mass602.22
IUPAC Name(3R,6R,7R,10S,11S)-27-chloro-10-methyl-15,15-dioxo-8,12,22-trioxa-15λ6-thia-1,16-diazahexacyclo[16.15.2.17,11.03,6.021,34.024,29]hexatriaconta-18(35),19,21(34),24(29),25,27-hexaen-17-one
SMILESC[C@H]1CO[C@@H]2C[C@@H]1OCCS(=O)(=O)NC(=O)c1ccc3c(c1)N(CCCCc1cc(Cl)ccc1CO3)C[C@@H]1CC[C@H]12
InChIInChI=1S/C31H39ClN2O6S/c1-20-18-39-30-16-29(20)38-12-13-41(36,37)33-31(35)22-7-10-28-27(15-22)34(17-23-6-9-26(23)30)11-3-2-4-21-14-25(32)8-5-24(21)19-40-28/h5,7-8,10,14-15,20,23,26,29-30H,2-4,6,9,11-13,16-19H2,1H3,(H,33,35)/t20-,23-,26+,29-,30+/m0/s1
InChIKeyRVVVHYUTTHNNCH-KMKYRTFGSA-N
XLogP4.97
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500603.18
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (3R,6R,7R,10S,11S)-27-chloro-10-methyl-15,15-dioxo-8,12,22-trioxa-15λ6-thia-1,16-diazahexacyclo[16.15.2.17,11.03,6.021,34.024,29]hexatriaconta-18(35),19,21(34),24(29),25,27-hexaen-17-one with MolForge

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Related Compounds

(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
(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,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
(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
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,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
(3R,6R,7S,8E,10R,14R)-27-chloro-7-methoxy-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 166673863
(19R,22R,23R,27S,28R)-10-chloro-23-[5-(3-chloroazetidin-1-yl)-1,3-dioxan-2-yl]-27,28-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 142532522
(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,27S,28R)-10-chloro-23-[5-(3-hydroxyazetidin-1-yl)-1,3-dioxan-2-yl]-27,28-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 142532528
(19R,22R,23S,24E,27S,28R)-10-chloro-23-[5-(dimethylamino)-1,3-dioxan-2-yl]-27,28-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 142532628

Frequently Asked Questions

What is the IUPAC name of (3R,6R,7R,10S,11S)-27-chloro-10-methyl-15,15-dioxo-8,12,22-trioxa-15λ6-thia-1,16-diazahexacyclo[16.15.2.17,11.03,6.021,34.024,29]hexatriaconta-18(35),19,21(34),24(29),25,27-hexaen-17-one?
The IUPAC name of (3R,6R,7R,10S,11S)-27-chloro-10-methyl-15,15-dioxo-8,12,22-trioxa-15λ6-thia-1,16-diazahexacyclo[16.15.2.17,11.03,6.021,34.024,29]hexatriaconta-18(35),19,21(34),24(29),25,27-hexaen-17-one (CID 166675183) is (3R,6R,7R,10S,11S)-27-chloro-10-methyl-15,15-dioxo-8,12,22-trioxa-15λ6-thia-1,16-diazahexacyclo[16.15.2.17,11.03,6.021,34.024,29]hexatriaconta-18(35),19,21(34),24(29),25,27-hexaen-17-one.
What is the SMILES notation for (3R,6R,7R,10S,11S)-27-chloro-10-methyl-15,15-dioxo-8,12,22-trioxa-15λ6-thia-1,16-diazahexacyclo[16.15.2.17,11.03,6.021,34.024,29]hexatriaconta-18(35),19,21(34),24(29),25,27-hexaen-17-one?
The canonical SMILES for (3R,6R,7R,10S,11S)-27-chloro-10-methyl-15,15-dioxo-8,12,22-trioxa-15λ6-thia-1,16-diazahexacyclo[16.15.2.17,11.03,6.021,34.024,29]hexatriaconta-18(35),19,21(34),24(29),25,27-hexaen-17-one is C[C@H]1CO[C@@H]2C[C@@H]1OCCS(=O)(=O)NC(=O)c1ccc3c(c1)N(CCCCc1cc(Cl)ccc1CO3)C[C@@H]1CC[C@H]12.
What is the InChIKey of (3R,6R,7R,10S,11S)-27-chloro-10-methyl-15,15-dioxo-8,12,22-trioxa-15λ6-thia-1,16-diazahexacyclo[16.15.2.17,11.03,6.021,34.024,29]hexatriaconta-18(35),19,21(34),24(29),25,27-hexaen-17-one?
The InChIKey is RVVVHYUTTHNNCH-KMKYRTFGSA-N. The full InChI is InChI=1S/C31H39ClN2O6S/c1-20-18-39-30-16-29(20)38-12-13-41(36,37)33-31(35)22-7-10-28-27(15-22)34(17-23-6-9-26(23)30)11-3-2-4-21-14-25(32)8-5-24(21)19-40-28/h5,7-8,10,14-15,20,23,26,29-30H,2-4,6,9,11-13,16-19H2,1H3,(H,33,35)/t20-,23-,26+,29-,30+/m0/s1.
What are the key properties of (3R,6R,7R,10S,11S)-27-chloro-10-methyl-15,15-dioxo-8,12,22-trioxa-15λ6-thia-1,16-diazahexacyclo[16.15.2.17,11.03,6.021,34.024,29]hexatriaconta-18(35),19,21(34),24(29),25,27-hexaen-17-one?
(3R,6R,7R,10S,11S)-27-chloro-10-methyl-15,15-dioxo-8,12,22-trioxa-15λ6-thia-1,16-diazahexacyclo[16.15.2.17,11.03,6.021,34.024,29]hexatriaconta-18(35),19,21(34),24(29),25,27-hexaen-17-one has a molecular weight of 603.18 g/mol, XLogP of 4.97, 0 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,6R,7R,10S,11S)-27-chloro-10-methyl-15,15-dioxo-8,12,22-trioxa-15λ6-thia-1,16-diazahexacyclo[16.15.2.17,11.03,6.021,34.024,29]hexatriaconta-18(35),19,21(34),24(29),25,27-hexaen-17-one is sourced from PubChem (CID 166675183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).