(1S,17S,19S)-9,9,16,16-tetramethyl-10-oxa-14,23,25-triazaheptacyclo[17.5.2.01,17.03,15.04,13.06,11.019,23]hexacosa-3(15),4(13),5,7,11-pentaene-24,26-dione

C26H29N3O3 — CID 139591451

IUPAC(1S,17S,19S)-9,9,16,16-tetramethyl-10-oxa-14,23,25-triazaheptacyclo[17.5.2.01,17.03,15.04,13.06,11.019,23]hexacosa-3(15),4(13),5,7,11-pentaene-24,26-dione
SMILESCC1(C)C=Cc2cc3c4c([nH]c3cc2O1)C(C)(C)[C@@H]1C[C@]23CCCN2C(=O)[C@@]1(C4)NC3=O
InChIInChI=1S/C26H29N3O3/c1-23(2)8-6-14-10-15-16-12-26-19(24(3,4)20(16)27-17(15)11-18(14)32-23)13-25(21(30)28-26)7-5-9-29(25)22(26)31/h6,8,10-11,19,27H,5,7,9,12-13H2,1-4H3,(H,28,30)/t19-,25-,26-/m0/s1
InChIKeyVQSGPNFTKPKYOS-CNVLFFCLSA-N
MW431.54 g/mol
LogP3.44
Rot. Bonds

About (1S,17S,19S)-9,9,16,16-tetramethyl-10-oxa-14,23,25-triazaheptacyclo[17.5.2.01,17.03,15.04,13.06,11.019,23]hexacosa-3(15),4(13),5,7,11-pentaene-24,26-dione

(1S,17S,19S)-9,9,16,16-tetramethyl-10-oxa-14,23,25-triazaheptacyclo[17.5.2.01,17.03,15.04,13.06,11.019,23]hexacosa-3(15),4(13),5,7,11-pentaene-24,26-dione (PubChem CID 139591451) has the molecular formula C26H29N3O3 and a molecular weight of 431.54 g/mol. Its IUPAC name is (1S,17S,19S)-9,9,16,16-tetramethyl-10-oxa-14,23,25-triazaheptacyclo[17.5.2.01,17.03,15.04,13.06,11.019,23]hexacosa-3(15),4(13),5,7,11-pentaene-24,26-dione.

Molecular Properties

Compound Name(1S,17S,19S)-9,9,16,16-tetramethyl-10-oxa-14,23,25-triazaheptacyclo[17.5.2.01,17.03,15.04,13.06,11.019,23]hexacosa-3(15),4(13),5,7,11-pentaene-24,26-dione
PubChem CID139591451
Molecular FormulaC26H29N3O3
Molecular Weight431.54 g/mol
Exact Mass431.22
IUPAC Name(1S,17S,19S)-9,9,16,16-tetramethyl-10-oxa-14,23,25-triazaheptacyclo[17.5.2.01,17.03,15.04,13.06,11.019,23]hexacosa-3(15),4(13),5,7,11-pentaene-24,26-dione
SMILESCC1(C)C=Cc2cc3c4c([nH]c3cc2O1)C(C)(C)[C@@H]1C[C@]23CCCN2C(=O)[C@@]1(C4)NC3=O
InChIInChI=1S/C26H29N3O3/c1-23(2)8-6-14-10-15-16-12-26-19(24(3,4)20(16)27-17(15)11-18(14)32-23)13-25(21(30)28-26)7-5-9-29(25)22(26)31/h6,8,10-11,19,27H,5,7,9,12-13H2,1-4H3,(H,28,30)/t19-,25-,26-/m0/s1
InChIKeyVQSGPNFTKPKYOS-CNVLFFCLSA-N
XLogP3.44
TPSA74.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.54
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (1S,17S,19S)-9,9,16,16-tetramethyl-10-oxa-14,23,25-triazaheptacyclo[17.5.2.01,17.03,15.04,13.06,11.019,23]hexacosa-3(15),4(13),5,7,11-pentaene-24,26-dione with MolForge

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Related Compounds

(1S)-9,9,16,16-tetramethyl-8-oxa-14,23,25-triazaheptacyclo[17.5.2.01,17.03,15.04,13.07,12.019,23]hexacosa-3(15),4(13),5,7(12),10-pentaene-24,26-dione
CID 134961749
(17S)-9,9,16,16-tetramethyl-8-oxa-14,23,25-triazaheptacyclo[17.5.2.01,17.03,15.04,13.07,12.019,23]hexacosa-3(15),4(13),5,7(12),10-pentaene-24,26-dione
CID 71593894
methanol;(1S,17R,19S)-9,9,16,16-tetramethyl-8-oxa-14,23,25-triazaheptacyclo[17.5.2.01,17.03,15.04,13.07,12.019,23]hexacosa-3(15),4(13),5,7(12),10-pentaene-24,26-dione
CID 139041025
(1S,17S,19S)-9,9,16,16-tetramethyl-14-methylsulfonyl-8-oxa-14,23,25-triazaheptacyclo[17.5.2.01,17.03,15.04,13.07,12.019,23]hexacosa-3(15),4(13),5,7(12),10-pentaene-24,26-dione
CID 156582863
(1S,13R,15S)-8-methoxy-12,12-dimethyl-10,19,21-triazahexacyclo[13.5.2.01,13.03,11.04,9.015,19]docosa-3(11),4(9),5,7-tetraene-20,22-dione
CID 102150276
(1S,13R,15S)-6,7-dichloro-12,12-dimethyl-10,19,21-triazahexacyclo[13.5.2.01,13.03,11.04,9.015,19]docosa-3(11),4,6,8-tetraen-20-one
CID 44563217
(1'S,3R,7'S,9'R)-7,7,10',10'-tetramethylspiro[1H-pyrano[2,3-g]indole-3,11'-3,13-diazatetracyclo[5.5.2.01,9.03,7]tetradecane]-2,2',14'-trione
CID 25163953
(1'S,3S,7'S,9'S)-7,7,10',10'-tetramethylspiro[1H-pyrano[2,3-g]indole-3,11'-3,13-diazatetracyclo[5.5.2.01,9.03,7]tetradecane]-2,2',14'-trione
CID 101471534
(1R,3S,17R,19R)-3-hydroxy-9,9,16,16-tetramethyl-14-oxido-8-oxa-23,25-diaza-14-azoniaheptacyclo[17.5.2.01,17.03,15.04,13.07,12.019,23]hexacosa-4(13),5,7(12),10,14-pentaene-24,26-dione
CID 100892183
(1S,3S,17R,19R)-3-hydroxy-9,9,16,16-tetramethyl-14-oxido-8-oxa-23,25-diaza-14-azoniaheptacyclo[17.5.2.01,17.03,15.04,13.07,12.019,23]hexacosa-4(13),5,7(12),10,14-pentaene-24,26-dione
CID 100892181
(1S,7R,9R,11R)-1'-hydroxy-7',7',10,10-tetramethylspiro[3,13-diazatetracyclo[5.5.2.01,9.03,7]tetradecane-11,3'-pyrano[2,3-g]indole]-2,2',14-trione
CID 162870703
(1R,7S,9R,11R)-1'-hydroxy-7',7',10,10-tetramethylspiro[3,13-diazatetracyclo[5.5.2.01,9.03,7]tetradecane-11,3'-pyrano[2,3-g]indole]-2,2',14-trione
CID 98051072

Frequently Asked Questions

What is the IUPAC name of (1S,17S,19S)-9,9,16,16-tetramethyl-10-oxa-14,23,25-triazaheptacyclo[17.5.2.01,17.03,15.04,13.06,11.019,23]hexacosa-3(15),4(13),5,7,11-pentaene-24,26-dione?
The IUPAC name of (1S,17S,19S)-9,9,16,16-tetramethyl-10-oxa-14,23,25-triazaheptacyclo[17.5.2.01,17.03,15.04,13.06,11.019,23]hexacosa-3(15),4(13),5,7,11-pentaene-24,26-dione (CID 139591451) is (1S,17S,19S)-9,9,16,16-tetramethyl-10-oxa-14,23,25-triazaheptacyclo[17.5.2.01,17.03,15.04,13.06,11.019,23]hexacosa-3(15),4(13),5,7,11-pentaene-24,26-dione.
What is the SMILES notation for (1S,17S,19S)-9,9,16,16-tetramethyl-10-oxa-14,23,25-triazaheptacyclo[17.5.2.01,17.03,15.04,13.06,11.019,23]hexacosa-3(15),4(13),5,7,11-pentaene-24,26-dione?
The canonical SMILES for (1S,17S,19S)-9,9,16,16-tetramethyl-10-oxa-14,23,25-triazaheptacyclo[17.5.2.01,17.03,15.04,13.06,11.019,23]hexacosa-3(15),4(13),5,7,11-pentaene-24,26-dione is CC1(C)C=Cc2cc3c4c([nH]c3cc2O1)C(C)(C)[C@@H]1C[C@]23CCCN2C(=O)[C@@]1(C4)NC3=O.
What is the InChIKey of (1S,17S,19S)-9,9,16,16-tetramethyl-10-oxa-14,23,25-triazaheptacyclo[17.5.2.01,17.03,15.04,13.06,11.019,23]hexacosa-3(15),4(13),5,7,11-pentaene-24,26-dione?
The InChIKey is VQSGPNFTKPKYOS-CNVLFFCLSA-N. The full InChI is InChI=1S/C26H29N3O3/c1-23(2)8-6-14-10-15-16-12-26-19(24(3,4)20(16)27-17(15)11-18(14)32-23)13-25(21(30)28-26)7-5-9-29(25)22(26)31/h6,8,10-11,19,27H,5,7,9,12-13H2,1-4H3,(H,28,30)/t19-,25-,26-/m0/s1.
What are the key properties of (1S,17S,19S)-9,9,16,16-tetramethyl-10-oxa-14,23,25-triazaheptacyclo[17.5.2.01,17.03,15.04,13.06,11.019,23]hexacosa-3(15),4(13),5,7,11-pentaene-24,26-dione?
(1S,17S,19S)-9,9,16,16-tetramethyl-10-oxa-14,23,25-triazaheptacyclo[17.5.2.01,17.03,15.04,13.06,11.019,23]hexacosa-3(15),4(13),5,7,11-pentaene-24,26-dione has a molecular weight of 431.54 g/mol, XLogP of 3.44, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,17S,19S)-9,9,16,16-tetramethyl-10-oxa-14,23,25-triazaheptacyclo[17.5.2.01,17.03,15.04,13.06,11.019,23]hexacosa-3(15),4(13),5,7,11-pentaene-24,26-dione is sourced from PubChem (CID 139591451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).