14-hydroxy-2,26-dioxa-12,16-dithia-5,23,34,38-tetrazapentacyclo[38.4.0.06,11.017,22.027,32]tetratetraconta-1(44),6,8,10,17,19,21,27,29,31,40,42-dodecaene-4,24,33,39-tetrone

C36H36N4O7S2 — CID 16680356

IUPAC14-hydroxy-2,26-dioxa-12,16-dithia-5,23,34,38-tetrazapentacyclo[38.4.0.06,11.017,22.027,32]tetratetraconta-1(44),6,8,10,17,19,21,27,29,31,40,42-dodecaene-4,24,33,39-tetrone
SMILESO=C1COc2ccccc2C(=O)NCCCNC(=O)c2ccccc2OCC(=O)Nc2ccccc2SCC(O)CSc2ccccc2N1
InChIInChI=1S/C36H36N4O7S2/c41-24-22-48-31-16-7-3-12-27(31)39-33(42)20-46-29-14-5-1-10-25(29)35(44)37-18-9-19-38-36(45)26-11-2-6-15-30(26)47-21-34(43)40-28-13-4-8-17-32(28)49-23-24/h1-8,10-17,24,41H,9,18-23H2,(H,37,44)(H,38,45)(H,39,42)(H,40,43)
InChIKeySDGOPHVMZXWFJJ-UHFFFAOYSA-N
MW700.84 g/mol
LogP4.83
Rot. Bonds

About 14-hydroxy-2,26-dioxa-12,16-dithia-5,23,34,38-tetrazapentacyclo[38.4.0.06,11.017,22.027,32]tetratetraconta-1(44),6,8,10,17,19,21,27,29,31,40,42-dodecaene-4,24,33,39-tetrone

14-hydroxy-2,26-dioxa-12,16-dithia-5,23,34,38-tetrazapentacyclo[38.4.0.06,11.017,22.027,32]tetratetraconta-1(44),6,8,10,17,19,21,27,29,31,40,42-dodecaene-4,24,33,39-tetrone (PubChem CID 16680356) has the molecular formula C36H36N4O7S2 and a molecular weight of 700.84 g/mol. Its IUPAC name is 14-hydroxy-2,26-dioxa-12,16-dithia-5,23,34,38-tetrazapentacyclo[38.4.0.06,11.017,22.027,32]tetratetraconta-1(44),6,8,10,17,19,21,27,29,31,40,42-dodecaene-4,24,33,39-tetrone.

Molecular Properties

Compound Name14-hydroxy-2,26-dioxa-12,16-dithia-5,23,34,38-tetrazapentacyclo[38.4.0.06,11.017,22.027,32]tetratetraconta-1(44),6,8,10,17,19,21,27,29,31,40,42-dodecaene-4,24,33,39-tetrone
PubChem CID16680356
Molecular FormulaC36H36N4O7S2
Molecular Weight700.84 g/mol
Exact Mass700.20
IUPAC Name14-hydroxy-2,26-dioxa-12,16-dithia-5,23,34,38-tetrazapentacyclo[38.4.0.06,11.017,22.027,32]tetratetraconta-1(44),6,8,10,17,19,21,27,29,31,40,42-dodecaene-4,24,33,39-tetrone
SMILESO=C1COc2ccccc2C(=O)NCCCNC(=O)c2ccccc2OCC(=O)Nc2ccccc2SCC(O)CSc2ccccc2N1
InChIInChI=1S/C36H36N4O7S2/c41-24-22-48-31-16-7-3-12-27(31)39-33(42)20-46-29-14-5-1-10-25(29)35(44)37-18-9-19-38-36(45)26-11-2-6-15-30(26)47-21-34(43)40-28-13-4-8-17-32(28)49-23-24/h1-8,10-17,24,41H,9,18-23H2,(H,37,44)(H,38,45)(H,39,42)(H,40,43)
InChIKeySDGOPHVMZXWFJJ-UHFFFAOYSA-N
XLogP4.83
TPSA155.09 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500700.84
LogP ≤ 54.83
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Analyze 14-hydroxy-2,26-dioxa-12,16-dithia-5,23,34,38-tetrazapentacyclo[38.4.0.06,11.017,22.027,32]tetratetraconta-1(44),6,8,10,17,19,21,27,29,31,40,42-dodecaene-4,24,33,39-tetrone with MolForge

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Related Compounds

(4,24,33,38-tetraoxo-2,26-dioxa-12,16-dithia-5,23,34,37-tetrazapentacyclo[37.4.0.06,11.017,22.027,32]tritetraconta-1(43),6,8,10,17,19,21,27,29,31,39,41-dodecaen-14-yl) 2-chloroacetate
CID 16680357
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CID 177446883
3,23-dioxa-11,15-diazatetracyclo[23.3.1.04,9.017,22]nonacosa-1(29),4,6,8,17,19,21,25,27-nonaene-10,16-dione
CID 101014780
4H-1,4-benzoxazin-3-one;naphthalene
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6,11-dihydrobenzo[c][1,5]benzoxazocin-12-one
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CID 102178330
(3S)-3,4-dihydro-2H-1,5-benzoxathiepin-3-ol
CID 26385164
2,5,8,11,22,25-hexaoxa-19,28-diazatricyclo[28.4.0.012,17]tetratriaconta-1(34),12,14,16,30,32-hexaene-18,29-dione
CID 10505622
2,5,8,19,22-pentaoxa-16,25-diazatricyclo[25.4.0.09,14]hentriaconta-1(31),9,11,13,27,29-hexaene-15,26-dione
CID 100985413
(3S)-3-amino-3,5-dihydro-2H-1,5-benzothiazepin-4-one
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2,5,8-trioxa-16,19,22-triazatricyclo[22.4.0.09,14]octacosa-1(28),9,11,13,24,26-hexaene-15,23-dione
CID 15209318
(35Z)-2,12,16,26,33,38-hexaoxa-5,23-diazapentacyclo[37.4.0.06,11.017,22.027,32]tritetraconta-1(43),6,8,10,17,19,21,27,29,31,35,39,41-tridecaene-4,24-dione
CID 177419199

Frequently Asked Questions

What is the IUPAC name of 14-hydroxy-2,26-dioxa-12,16-dithia-5,23,34,38-tetrazapentacyclo[38.4.0.06,11.017,22.027,32]tetratetraconta-1(44),6,8,10,17,19,21,27,29,31,40,42-dodecaene-4,24,33,39-tetrone?
The IUPAC name of 14-hydroxy-2,26-dioxa-12,16-dithia-5,23,34,38-tetrazapentacyclo[38.4.0.06,11.017,22.027,32]tetratetraconta-1(44),6,8,10,17,19,21,27,29,31,40,42-dodecaene-4,24,33,39-tetrone (CID 16680356) is 14-hydroxy-2,26-dioxa-12,16-dithia-5,23,34,38-tetrazapentacyclo[38.4.0.06,11.017,22.027,32]tetratetraconta-1(44),6,8,10,17,19,21,27,29,31,40,42-dodecaene-4,24,33,39-tetrone.
What is the SMILES notation for 14-hydroxy-2,26-dioxa-12,16-dithia-5,23,34,38-tetrazapentacyclo[38.4.0.06,11.017,22.027,32]tetratetraconta-1(44),6,8,10,17,19,21,27,29,31,40,42-dodecaene-4,24,33,39-tetrone?
The canonical SMILES for 14-hydroxy-2,26-dioxa-12,16-dithia-5,23,34,38-tetrazapentacyclo[38.4.0.06,11.017,22.027,32]tetratetraconta-1(44),6,8,10,17,19,21,27,29,31,40,42-dodecaene-4,24,33,39-tetrone is O=C1COc2ccccc2C(=O)NCCCNC(=O)c2ccccc2OCC(=O)Nc2ccccc2SCC(O)CSc2ccccc2N1.
What is the InChIKey of 14-hydroxy-2,26-dioxa-12,16-dithia-5,23,34,38-tetrazapentacyclo[38.4.0.06,11.017,22.027,32]tetratetraconta-1(44),6,8,10,17,19,21,27,29,31,40,42-dodecaene-4,24,33,39-tetrone?
The InChIKey is SDGOPHVMZXWFJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H36N4O7S2/c41-24-22-48-31-16-7-3-12-27(31)39-33(42)20-46-29-14-5-1-10-25(29)35(44)37-18-9-19-38-36(45)26-11-2-6-15-30(26)47-21-34(43)40-28-13-4-8-17-32(28)49-23-24/h1-8,10-17,24,41H,9,18-23H2,(H,37,44)(H,38,45)(H,39,42)(H,40,43).
What are the key properties of 14-hydroxy-2,26-dioxa-12,16-dithia-5,23,34,38-tetrazapentacyclo[38.4.0.06,11.017,22.027,32]tetratetraconta-1(44),6,8,10,17,19,21,27,29,31,40,42-dodecaene-4,24,33,39-tetrone?
14-hydroxy-2,26-dioxa-12,16-dithia-5,23,34,38-tetrazapentacyclo[38.4.0.06,11.017,22.027,32]tetratetraconta-1(44),6,8,10,17,19,21,27,29,31,40,42-dodecaene-4,24,33,39-tetrone has a molecular weight of 700.84 g/mol, XLogP of 4.83, 0 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 14-hydroxy-2,26-dioxa-12,16-dithia-5,23,34,38-tetrazapentacyclo[38.4.0.06,11.017,22.027,32]tetratetraconta-1(44),6,8,10,17,19,21,27,29,31,40,42-dodecaene-4,24,33,39-tetrone is sourced from PubChem (CID 16680356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).