(19S,22R)-29-methoxy-22-(methylsulfanylmethyl)-27-oxa-2,4,6,8,15,21,24-heptazapentacyclo[26.3.1.13,7.19,13.015,19]tetratriaconta-1(32),3,5,7(34),9,11,13(33),28,30-nonaene-20,23-dione

C29H35N7O4S — CID 143239587

IUPAC(19S,22R)-29-methoxy-22-(methylsulfanylmethyl)-27-oxa-2,4,6,8,15,21,24-heptazapentacyclo[26.3.1.13,7.19,13.015,19]tetratriaconta-1(32),3,5,7(34),9,11,13(33),28,30-nonaene-20,23-dione
SMILESCOc1ccc2cc1OCCNC(=O)[C@H](CSC)NC(=O)[C@@H]1CCCN1Cc1cccc(c1)Nc1cc(ncn1)N2
InChIInChI=1S/C29H35N7O4S/c1-39-24-9-8-21-14-25(24)40-12-10-30-28(37)22(17-41-2)35-29(38)23-7-4-11-36(23)16-19-5-3-6-20(13-19)33-26-15-27(34-21)32-18-31-26/h3,5-6,8-9,13-15,18,22-23H,4,7,10-12,16-17H2,1-2H3,(H,30,37)(H,35,38)(H2,31,32,33,34)/t22-,23-/m0/s1
InChIKeyONAXCFJXSNLPFH-GOTSBHOMSA-N
MW577.71 g/mol
LogP3.29
Rot. Bonds3

About (19S,22R)-29-methoxy-22-(methylsulfanylmethyl)-27-oxa-2,4,6,8,15,21,24-heptazapentacyclo[26.3.1.13,7.19,13.015,19]tetratriaconta-1(32),3,5,7(34),9,11,13(33),28,30-nonaene-20,23-dione

(19S,22R)-29-methoxy-22-(methylsulfanylmethyl)-27-oxa-2,4,6,8,15,21,24-heptazapentacyclo[26.3.1.13,7.19,13.015,19]tetratriaconta-1(32),3,5,7(34),9,11,13(33),28,30-nonaene-20,23-dione (PubChem CID 143239587) has the molecular formula C29H35N7O4S and a molecular weight of 577.71 g/mol. Its IUPAC name is (19S,22R)-29-methoxy-22-(methylsulfanylmethyl)-27-oxa-2,4,6,8,15,21,24-heptazapentacyclo[26.3.1.13,7.19,13.015,19]tetratriaconta-1(32),3,5,7(34),9,11,13(33),28,30-nonaene-20,23-dione.

Molecular Properties

Compound Name(19S,22R)-29-methoxy-22-(methylsulfanylmethyl)-27-oxa-2,4,6,8,15,21,24-heptazapentacyclo[26.3.1.13,7.19,13.015,19]tetratriaconta-1(32),3,5,7(34),9,11,13(33),28,30-nonaene-20,23-dione
PubChem CID143239587
Molecular FormulaC29H35N7O4S
Molecular Weight577.71 g/mol
Exact Mass577.25
IUPAC Name(19S,22R)-29-methoxy-22-(methylsulfanylmethyl)-27-oxa-2,4,6,8,15,21,24-heptazapentacyclo[26.3.1.13,7.19,13.015,19]tetratriaconta-1(32),3,5,7(34),9,11,13(33),28,30-nonaene-20,23-dione
SMILESCOc1ccc2cc1OCCNC(=O)[C@H](CSC)NC(=O)[C@@H]1CCCN1Cc1cccc(c1)Nc1cc(ncn1)N2
InChIInChI=1S/C29H35N7O4S/c1-39-24-9-8-21-14-25(24)40-12-10-30-28(37)22(17-41-2)35-29(38)23-7-4-11-36(23)16-19-5-3-6-20(13-19)33-26-15-27(34-21)32-18-31-26/h3,5-6,8-9,13-15,18,22-23H,4,7,10-12,16-17H2,1-2H3,(H,30,37)(H,35,38)(H2,31,32,33,34)/t22-,23-/m0/s1
InChIKeyONAXCFJXSNLPFH-GOTSBHOMSA-N
XLogP3.29
TPSA129.74 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500577.71
LogP ≤ 53.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze (19S,22R)-29-methoxy-22-(methylsulfanylmethyl)-27-oxa-2,4,6,8,15,21,24-heptazapentacyclo[26.3.1.13,7.19,13.015,19]tetratriaconta-1(32),3,5,7(34),9,11,13(33),28,30-nonaene-20,23-dione with MolForge

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Related Compounds

18-methoxy-25-(2-phenylethyl)-20-oxa-8,10,12,14,23,26,29-heptazapentacyclo[27.2.2.13,7.19,13.115,19]hexatriaconta-3(36),4,6,9(35),10,12,15(34),16,18-nonaene-24,27-dione
CID 59375724
(19S,22S)-22-(2-methylpropyl)-2,4,6,8,15,21,24-heptazapentacyclo[24.3.1.13,7.19,13.015,19]dotriaconta-1(29),3(32),4,6,9,11,13(31),26(30),27-nonaene-20,23-dione
CID 59375707
10-chloro-28-methoxy-26-oxa-2,4,6,15,22-pentazapentacyclo[25.3.1.13,7.19,13.015,20]tritriaconta-1(31),3,5,7(33),9,11,13(32),27,29-nonaen-21-one
CID 162144208
24-ethyl-2,4,6,8,15,21,24-heptazapentacyclo[24.3.1.13,7.19,13.015,19]dotriaconta-1(29),3(32),4,6,9,11,13(31),26(30),27-nonaen-20-one;methane
CID 159103116
29-methoxy-14,27-dioxa-2,4,6,8,17,24-hexazapentacyclo[26.3.1.13,7.19,13.017,21]tetratriaconta-1(32),3,5,7(34),9(33),10,12,28,30-nonaene-16,23-dione
CID 59375860
12-methoxy-19-(2-methylpropyl)-14,23-dioxa-2,4,6,8,17,20-hexazatetracyclo[22.2.2.13,7.19,13]triaconta-1(26),3(30),4,6,9(29),10,12,24,27-nonaene-18,21-dione
CID 59375855
4-chloro-26-hydroxy-18-methoxy-20-oxa-1,8,10,12,14,23-hexazapentacyclo[23.3.1.13,7.19,13.115,19]dotriaconta-3,5,7(32),9(31),10,12,15(30),16,18-nonaen-24-one
CID 59375853
24-chloro-12-methoxy-21-methyl-14-oxa-2,4,6,8,17,21-hexazatetracyclo[21.3.1.13,7.19,13]nonacosa-1(27),3(29),4,6,9(28),10,12,23,25-nonaen-18-one
CID 11670241
28-butan-2-yl-10-methyl-26-oxa-2,4,6,8,15,22-hexazapentacyclo[25.3.1.13,7.19,13.015,20]tritriaconta-1(31),3(33),4,6,9,11,13(32),27,29-nonaen-21-one
CID 143239578
24-chloro-12-methoxy-21-methyl-14-oxa-2,4,6,8,21-pentazatetracyclo[21.3.1.13,7.19,13]nonacosa-1(27),3(29),4,6,9(28),10,12,23,25-nonaen-18-one
CID 159145103
19-[4-(dimethylamino)butyl]-12-methoxy-14,23-dioxa-2,4,6,17,20-pentazatetracyclo[22.2.2.13,7.19,13]triaconta-1(26),3,5,7(30),9(29),10,12,24,27-nonaene-18,21-dione
CID 159504693
(18S)-24-methyl-5,7,14,20,24,32-hexazapentacyclo[24.2.2.12,6.18,12.014,18]dotriaconta-1(29),2(32),3,5,8,10,12(31),26(30),27-nonaen-19-one
CID 70804620

Frequently Asked Questions

What is the IUPAC name of (19S,22R)-29-methoxy-22-(methylsulfanylmethyl)-27-oxa-2,4,6,8,15,21,24-heptazapentacyclo[26.3.1.13,7.19,13.015,19]tetratriaconta-1(32),3,5,7(34),9,11,13(33),28,30-nonaene-20,23-dione?
The IUPAC name of (19S,22R)-29-methoxy-22-(methylsulfanylmethyl)-27-oxa-2,4,6,8,15,21,24-heptazapentacyclo[26.3.1.13,7.19,13.015,19]tetratriaconta-1(32),3,5,7(34),9,11,13(33),28,30-nonaene-20,23-dione (CID 143239587) is (19S,22R)-29-methoxy-22-(methylsulfanylmethyl)-27-oxa-2,4,6,8,15,21,24-heptazapentacyclo[26.3.1.13,7.19,13.015,19]tetratriaconta-1(32),3,5,7(34),9,11,13(33),28,30-nonaene-20,23-dione.
What is the SMILES notation for (19S,22R)-29-methoxy-22-(methylsulfanylmethyl)-27-oxa-2,4,6,8,15,21,24-heptazapentacyclo[26.3.1.13,7.19,13.015,19]tetratriaconta-1(32),3,5,7(34),9,11,13(33),28,30-nonaene-20,23-dione?
The canonical SMILES for (19S,22R)-29-methoxy-22-(methylsulfanylmethyl)-27-oxa-2,4,6,8,15,21,24-heptazapentacyclo[26.3.1.13,7.19,13.015,19]tetratriaconta-1(32),3,5,7(34),9,11,13(33),28,30-nonaene-20,23-dione is COc1ccc2cc1OCCNC(=O)[C@H](CSC)NC(=O)[C@@H]1CCCN1Cc1cccc(c1)Nc1cc(ncn1)N2.
What is the InChIKey of (19S,22R)-29-methoxy-22-(methylsulfanylmethyl)-27-oxa-2,4,6,8,15,21,24-heptazapentacyclo[26.3.1.13,7.19,13.015,19]tetratriaconta-1(32),3,5,7(34),9,11,13(33),28,30-nonaene-20,23-dione?
The InChIKey is ONAXCFJXSNLPFH-GOTSBHOMSA-N. The full InChI is InChI=1S/C29H35N7O4S/c1-39-24-9-8-21-14-25(24)40-12-10-30-28(37)22(17-41-2)35-29(38)23-7-4-11-36(23)16-19-5-3-6-20(13-19)33-26-15-27(34-21)32-18-31-26/h3,5-6,8-9,13-15,18,22-23H,4,7,10-12,16-17H2,1-2H3,(H,30,37)(H,35,38)(H2,31,32,33,34)/t22-,23-/m0/s1.
What are the key properties of (19S,22R)-29-methoxy-22-(methylsulfanylmethyl)-27-oxa-2,4,6,8,15,21,24-heptazapentacyclo[26.3.1.13,7.19,13.015,19]tetratriaconta-1(32),3,5,7(34),9,11,13(33),28,30-nonaene-20,23-dione?
(19S,22R)-29-methoxy-22-(methylsulfanylmethyl)-27-oxa-2,4,6,8,15,21,24-heptazapentacyclo[26.3.1.13,7.19,13.015,19]tetratriaconta-1(32),3,5,7(34),9,11,13(33),28,30-nonaene-20,23-dione has a molecular weight of 577.71 g/mol, XLogP of 3.29, 3 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (19S,22R)-29-methoxy-22-(methylsulfanylmethyl)-27-oxa-2,4,6,8,15,21,24-heptazapentacyclo[26.3.1.13,7.19,13.015,19]tetratriaconta-1(32),3,5,7(34),9,11,13(33),28,30-nonaene-20,23-dione is sourced from PubChem (CID 143239587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).