(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

C26H30N3O5- — CID 163151458

IUPAC(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
SMILESCC1(C)C=Cc2c(ccc3c2N([O-])C2C(C)(C)[C@@H]4C[C@@]56CCCN5C(=O)[C@@]4(C[C@@]32O)NC6=O)O1
InChIInChI=1S/C26H30N3O5/c1-22(2)10-8-14-16(34-22)7-6-15-18(14)29(33)19-23(3,4)17-12-24-9-5-11-28(24)21(31)25(17,27-20(24)30)13-26(15,19)32/h6-8,10,17,19,32H,5,9,11-13H2,1-4H3,(H,27,30)/q-1/t17-,19?,24+,25-,26+/m0/s1
InChIKeyASARFMGCCDYDFT-SRFNNHLRSA-N
MW464.54 g/mol
LogP2.42
Rot. Bonds

About (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

(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 (PubChem CID 163151458) has the molecular formula C26H30N3O5- and a molecular weight of 464.54 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID163151458
Molecular FormulaC26H30N3O5-
Molecular Weight464.54 g/mol
Exact Mass464.22
IUPAC Name(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
SMILESCC1(C)C=Cc2c(ccc3c2N([O-])C2C(C)(C)[C@@H]4C[C@@]56CCCN5C(=O)[C@@]4(C[C@@]32O)NC6=O)O1
InChIInChI=1S/C26H30N3O5/c1-22(2)10-8-14-16(34-22)7-6-15-18(14)29(33)19-23(3,4)17-12-24-9-5-11-28(24)21(31)25(17,27-20(24)30)13-26(15,19)32/h6-8,10,17,19,32H,5,9,11-13H2,1-4H3,(H,27,30)/q-1/t17-,19?,24+,25-,26+/m0/s1
InChIKeyASARFMGCCDYDFT-SRFNNHLRSA-N
XLogP2.42
TPSA105.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.54
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (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 with MolForge

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Related Compounds

(1S,3R,17S,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-tetraene-24,26-dione
CID 163151457
(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
(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
(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
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
(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
(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
(1R,2S,4R,10S,12S,26R,27R,28S,42S,44S)-15,26,39-trihydroxy-13,13,20,20,34,34,41,41-octamethyl-21,33-dioxa-3,6,15,39,48,50-hexazapentadecacyclo[42.5.2.13,10.01,42.02,28.04,12.04,27.06,10.014,26.016,25.017,22.028,40.029,38.032,37.044,48]dopentaconta-16(25),17(22),18,23,29(38),30,32(37),35-octaene-5,49,51,52-tetrone
CID 163121925
3-hydroxy-2-methoxy-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-tetraene-24,26-dione
CID 163167545

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC1(C)C=Cc2c(ccc3c2N([O-])C2C(C)(C)[C@@H]4C[C@@]56CCCN5C(=O)[C@@]4(C[C@@]32O)NC6=O)O1.
What is the InChIKey of (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?
The InChIKey is ASARFMGCCDYDFT-SRFNNHLRSA-N. The full InChI is InChI=1S/C26H30N3O5/c1-22(2)10-8-14-16(34-22)7-6-15-18(14)29(33)19-23(3,4)17-12-24-9-5-11-28(24)21(31)25(17,27-20(24)30)13-26(15,19)32/h6-8,10,17,19,32H,5,9,11-13H2,1-4H3,(H,27,30)/q-1/t17-,19?,24+,25-,26+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 464.54 g/mol, XLogP of 2.42, 0 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 163151458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).