(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

C33H41ClN2O5S — CID 166673790

IUPAC(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
SMILESC[C@H]1[C@@H]2/C=C\[C@H](O)[C@@H]3CC[C@H]3CN3CCCCc4cc(Cl)ccc4COc4ccc(cc43)C(=O)NS(=O)(=O)[C@@H]1CCC2
InChIInChI=1S/C33H41ClN2O5S/c1-21-22-6-4-7-32(21)42(39,40)35-33(38)24-11-15-31-29(18-24)36(19-25-9-13-28(25)30(37)14-10-22)16-3-2-5-23-17-27(34)12-8-26(23)20-41-31/h8,10-12,14-15,17-18,21-22,25,28,30,32,37H,2-7,9,13,16,19-20H2,1H3,(H,35,38)/b14-10-/t21-,22-,25-,28+,30-,32+/m0/s1
InChIKeyFIGPNPBFGYEPCV-HXPZTMMWSA-N
MW613.22 g/mol
LogP5.88
Rot. Bonds

About (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

(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 (PubChem CID 166673790) has the molecular formula C33H41ClN2O5S and a molecular weight of 613.22 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID166673790
Molecular FormulaC33H41ClN2O5S
Molecular Weight613.22 g/mol
Exact Mass612.24
IUPAC Name(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
SMILESC[C@H]1[C@@H]2/C=C\[C@H](O)[C@@H]3CC[C@H]3CN3CCCCc4cc(Cl)ccc4COc4ccc(cc43)C(=O)NS(=O)(=O)[C@@H]1CCC2
InChIInChI=1S/C33H41ClN2O5S/c1-21-22-6-4-7-32(21)42(39,40)35-33(38)24-11-15-31-29(18-24)36(19-25-9-13-28(25)30(37)14-10-22)16-3-2-5-23-17-27(34)12-8-26(23)20-41-31/h8,10-12,14-15,17-18,21-22,25,28,30,32,37H,2-7,9,13,16,19-20H2,1H3,(H,35,38)/b14-10-/t21-,22-,25-,28+,30-,32+/m0/s1
InChIKeyFIGPNPBFGYEPCV-HXPZTMMWSA-N
XLogP5.88
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.22
LogP ≤ 55.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(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
(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,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
(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
(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,23S,24E,27R)-10-chloro-27-ethyl-23-hydroxy-28,28-dioxo-5-oxa-28λ6-thia-17,29-diazapentacyclo[15.13.2.04,32.07,12.019,22]dotriaconta-1(31),2,4(32),7(12),8,10,24-heptaen-30-one
CID 166674752
(19R,22R,23S,24E,26R,28S)-10-chloro-23-hydroxy-28-(methoxymethyl)-26-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 166675162
(19R,22R,23S,24E,27R,28R)-10-chloro-23-hydroxy-27-methyl-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),8,10,24-heptaen-31-one
CID 126548587
(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
2-[(19R,22R,23S,24E,28S)-10-chloro-23-hydroxy-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),8,10,24-heptaen-28-yl]acetic acid
CID 166674869

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@H]1[C@@H]2/C=C\[C@H](O)[C@@H]3CC[C@H]3CN3CCCCc4cc(Cl)ccc4COc4ccc(cc43)C(=O)NS(=O)(=O)[C@@H]1CCC2.
What is the InChIKey of (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?
The InChIKey is FIGPNPBFGYEPCV-HXPZTMMWSA-N. The full InChI is InChI=1S/C33H41ClN2O5S/c1-21-22-6-4-7-32(21)42(39,40)35-33(38)24-11-15-31-29(18-24)36(19-25-9-13-28(25)30(37)14-10-22)16-3-2-5-23-17-27(34)12-8-26(23)20-41-31/h8,10-12,14-15,17-18,21-22,25,28,30,32,37H,2-7,9,13,16,19-20H2,1H3,(H,35,38)/b14-10-/t21-,22-,25-,28+,30-,32+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 613.22 g/mol, XLogP of 5.88, 0 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 166673790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).