ethane;2-(18-fluoro-4,17,28-trimethyl-21,27-dioxa-1,5,7,8-tetrazahexacyclo[26.2.2.16,9.110,14.02,7.015,20]tetratriaconta-2,4,6(34),8,10,12,14(33),15(20),16,18-decaen-3-yl)acetic acid;2-methylpropan-2-ol

C39H53FN4O5 — CID 144574548

IUPACethane;2-(18-fluoro-4,17,28-trimethyl-21,27-dioxa-1,5,7,8-tetrazahexacyclo[26.2.2.16,9.110,14.02,7.015,20]tetratriaconta-2,4,6(34),8,10,12,14(33),15(20),16,18-decaen-3-yl)acetic acid;2-methylpropan-2-ol
SMILESCC.CC(C)(C)O.Cc1cc2c(cc1F)OCCCCCOC1(C)CCN(CC1)c1c(CC(=O)O)c(C)nc3cc(nn13)-c1cccc-2c1
InChIInChI=1S/C33H37FN4O4.C4H10O.C2H6/c1-21-16-26-23-8-7-9-24(17-23)28-20-30-35-22(2)25(18-31(39)40)32(38(30)36-28)37-12-10-33(3,11-13-37)42-15-6-4-5-14-41-29(26)19-27(21)34;1-4(2,3)5;1-2/h7-9,16-17,19-20H,4-6,10-15,18H2,1-3H3,(H,39,40);5H,1-3H3;1-2H3
InChIKeyQIDOKDRJHMWPCR-UHFFFAOYSA-N
MW676.87 g/mol
LogP8.19
Rot. Bonds2

About ethane;2-(18-fluoro-4,17,28-trimethyl-21,27-dioxa-1,5,7,8-tetrazahexacyclo[26.2.2.16,9.110,14.02,7.015,20]tetratriaconta-2,4,6(34),8,10,12,14(33),15(20),16,18-decaen-3-yl)acetic acid;2-methylpropan-2-ol

ethane;2-(18-fluoro-4,17,28-trimethyl-21,27-dioxa-1,5,7,8-tetrazahexacyclo[26.2.2.16,9.110,14.02,7.015,20]tetratriaconta-2,4,6(34),8,10,12,14(33),15(20),16,18-decaen-3-yl)acetic acid;2-methylpropan-2-ol (PubChem CID 144574548) has the molecular formula C39H53FN4O5 and a molecular weight of 676.87 g/mol. Its IUPAC name is ethane;2-(18-fluoro-4,17,28-trimethyl-21,27-dioxa-1,5,7,8-tetrazahexacyclo[26.2.2.16,9.110,14.02,7.015,20]tetratriaconta-2,4,6(34),8,10,12,14(33),15(20),16,18-decaen-3-yl)acetic acid;2-methylpropan-2-ol.

Molecular Properties

Compound Nameethane;2-(18-fluoro-4,17,28-trimethyl-21,27-dioxa-1,5,7,8-tetrazahexacyclo[26.2.2.16,9.110,14.02,7.015,20]tetratriaconta-2,4,6(34),8,10,12,14(33),15(20),16,18-decaen-3-yl)acetic acid;2-methylpropan-2-ol
PubChem CID144574548
Molecular FormulaC39H53FN4O5
Molecular Weight676.87 g/mol
Exact Mass676.40
IUPAC Nameethane;2-(18-fluoro-4,17,28-trimethyl-21,27-dioxa-1,5,7,8-tetrazahexacyclo[26.2.2.16,9.110,14.02,7.015,20]tetratriaconta-2,4,6(34),8,10,12,14(33),15(20),16,18-decaen-3-yl)acetic acid;2-methylpropan-2-ol
SMILESCC.CC(C)(C)O.Cc1cc2c(cc1F)OCCCCCOC1(C)CCN(CC1)c1c(CC(=O)O)c(C)nc3cc(nn13)-c1cccc-2c1
InChIInChI=1S/C33H37FN4O4.C4H10O.C2H6/c1-21-16-26-23-8-7-9-24(17-23)28-20-30-35-22(2)25(18-31(39)40)32(38(30)36-28)37-12-10-33(3,11-13-37)42-15-6-4-5-14-41-29(26)19-27(21)34;1-4(2,3)5;1-2/h7-9,16-17,19-20H,4-6,10-15,18H2,1-3H3,(H,39,40);5H,1-3H3;1-2H3
InChIKeyQIDOKDRJHMWPCR-UHFFFAOYSA-N
XLogP8.19
TPSA109.42 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500676.87
LogP ≤ 58.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze ethane;2-(18-fluoro-4,17,28-trimethyl-21,27-dioxa-1,5,7,8-tetrazahexacyclo[26.2.2.16,9.110,14.02,7.015,20]tetratriaconta-2,4,6(34),8,10,12,14(33),15(20),16,18-decaen-3-yl)acetic acid;2-methylpropan-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethane;2-(18-fluoro-4,17,28-trimethyl-21,27-dioxa-1,5,7,8-tetrazahexacyclo[26.2.2.16,9.110,14.02,7.015,20]tetratriaconta-2,4,6(34),8,10,12,14(33),15(20),16,18-decaen-3-yl)acetic acid;2-methylpropan-2-ol?
The IUPAC name of ethane;2-(18-fluoro-4,17,28-trimethyl-21,27-dioxa-1,5,7,8-tetrazahexacyclo[26.2.2.16,9.110,14.02,7.015,20]tetratriaconta-2,4,6(34),8,10,12,14(33),15(20),16,18-decaen-3-yl)acetic acid;2-methylpropan-2-ol (CID 144574548) is ethane;2-(18-fluoro-4,17,28-trimethyl-21,27-dioxa-1,5,7,8-tetrazahexacyclo[26.2.2.16,9.110,14.02,7.015,20]tetratriaconta-2,4,6(34),8,10,12,14(33),15(20),16,18-decaen-3-yl)acetic acid;2-methylpropan-2-ol.
What is the SMILES notation for ethane;2-(18-fluoro-4,17,28-trimethyl-21,27-dioxa-1,5,7,8-tetrazahexacyclo[26.2.2.16,9.110,14.02,7.015,20]tetratriaconta-2,4,6(34),8,10,12,14(33),15(20),16,18-decaen-3-yl)acetic acid;2-methylpropan-2-ol?
The canonical SMILES for ethane;2-(18-fluoro-4,17,28-trimethyl-21,27-dioxa-1,5,7,8-tetrazahexacyclo[26.2.2.16,9.110,14.02,7.015,20]tetratriaconta-2,4,6(34),8,10,12,14(33),15(20),16,18-decaen-3-yl)acetic acid;2-methylpropan-2-ol is CC.CC(C)(C)O.Cc1cc2c(cc1F)OCCCCCOC1(C)CCN(CC1)c1c(CC(=O)O)c(C)nc3cc(nn13)-c1cccc-2c1.
What is the InChIKey of ethane;2-(18-fluoro-4,17,28-trimethyl-21,27-dioxa-1,5,7,8-tetrazahexacyclo[26.2.2.16,9.110,14.02,7.015,20]tetratriaconta-2,4,6(34),8,10,12,14(33),15(20),16,18-decaen-3-yl)acetic acid;2-methylpropan-2-ol?
The InChIKey is QIDOKDRJHMWPCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37FN4O4.C4H10O.C2H6/c1-21-16-26-23-8-7-9-24(17-23)28-20-30-35-22(2)25(18-31(39)40)32(38(30)36-28)37-12-10-33(3,11-13-37)42-15-6-4-5-14-41-29(26)19-27(21)34;1-4(2,3)5;1-2/h7-9,16-17,19-20H,4-6,10-15,18H2,1-3H3,(H,39,40);5H,1-3H3;1-2H3.
What are the key properties of ethane;2-(18-fluoro-4,17,28-trimethyl-21,27-dioxa-1,5,7,8-tetrazahexacyclo[26.2.2.16,9.110,14.02,7.015,20]tetratriaconta-2,4,6(34),8,10,12,14(33),15(20),16,18-decaen-3-yl)acetic acid;2-methylpropan-2-ol?
ethane;2-(18-fluoro-4,17,28-trimethyl-21,27-dioxa-1,5,7,8-tetrazahexacyclo[26.2.2.16,9.110,14.02,7.015,20]tetratriaconta-2,4,6(34),8,10,12,14(33),15(20),16,18-decaen-3-yl)acetic acid;2-methylpropan-2-ol has a molecular weight of 676.87 g/mol, XLogP of 8.19, 2 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-(18-fluoro-4,17,28-trimethyl-21,27-dioxa-1,5,7,8-tetrazahexacyclo[26.2.2.16,9.110,14.02,7.015,20]tetratriaconta-2,4,6(34),8,10,12,14(33),15(20),16,18-decaen-3-yl)acetic acid;2-methylpropan-2-ol is sourced from PubChem (CID 144574548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).