(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

C27H31N3O5S — CID 156582863

IUPAC(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
SMILESCC1(C)C=Cc2c(ccc3c4c(n(S(C)(=O)=O)c23)C(C)(C)[C@@H]2C[C@]35CCCN3C(=O)[C@@]2(C4)NC5=O)O1
InChIInChI=1S/C27H31N3O5S/c1-24(2)11-9-16-18(35-24)8-7-15-17-13-27-19(25(3,4)21(17)30(20(15)16)36(5,33)34)14-26(22(31)28-27)10-6-12-29(26)23(27)32/h7-9,11,19H,6,10,12-14H2,1-5H3,(H,28,31)/t19-,26-,27-/m0/s1
InChIKeyMVKPPRLSKGOBJB-DOYMOWJKSA-N
MW509.63 g/mol
LogP2.72
Rot. Bonds1

About (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

(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 (PubChem CID 156582863) has the molecular formula C27H31N3O5S and a molecular weight of 509.63 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID156582863
Molecular FormulaC27H31N3O5S
Molecular Weight509.63 g/mol
Exact Mass509.20
IUPAC Name(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
SMILESCC1(C)C=Cc2c(ccc3c4c(n(S(C)(=O)=O)c23)C(C)(C)[C@@H]2C[C@]35CCCN3C(=O)[C@@]2(C4)NC5=O)O1
InChIInChI=1S/C27H31N3O5S/c1-24(2)11-9-16-18(35-24)8-7-15-17-13-27-19(25(3,4)21(17)30(20(15)16)36(5,33)34)14-26(22(31)28-27)10-6-12-29(26)23(27)32/h7-9,11,19H,6,10,12-14H2,1-5H3,(H,28,31)/t19-,26-,27-/m0/s1
InChIKeyMVKPPRLSKGOBJB-DOYMOWJKSA-N
XLogP2.72
TPSA97.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.63
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (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 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-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
(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
(1R,19S)-14-hydroxy-9,9,16,16-tetramethyl-2-(trideuteriomethoxy)-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 58247325
(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
(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
(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
(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
(1S,3R,17S,19R)-3-hydroxy-9,9,16,16-tetramethyl-14-oxido-8-oxa-14,23,25-triazaheptacyclo[17.5.2.01,17.03,15.04,13.07,12.019,23]hexacosa-4(13),5,7(12),10-tetraene-24,26-dione
CID 163151458

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC1(C)C=Cc2c(ccc3c4c(n(S(C)(=O)=O)c23)C(C)(C)[C@@H]2C[C@]35CCCN3C(=O)[C@@]2(C4)NC5=O)O1.
What is the InChIKey of (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?
The InChIKey is MVKPPRLSKGOBJB-DOYMOWJKSA-N. The full InChI is InChI=1S/C27H31N3O5S/c1-24(2)11-9-16-18(35-24)8-7-15-17-13-27-19(25(3,4)21(17)30(20(15)16)36(5,33)34)14-26(22(31)28-27)10-6-12-29(26)23(27)32/h7-9,11,19H,6,10,12-14H2,1-5H3,(H,28,31)/t19-,26-,27-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 509.63 g/mol, XLogP of 2.72, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 156582863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).