ethane;2-[17-fluoro-5-(hydroxymethyl)-4,28-dimethyl-21,27-dioxa-1,7,34-triazahexacyclo[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

C40H54FN3O6 — CID 144908291

IUPACethane;2-[17-fluoro-5-(hydroxymethyl)-4,28-dimethyl-21,27-dioxa-1,7,34-triazahexacyclo[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.Cc1c(CC(=O)O)c2n3cc(nc3c1CO)-c1cccc(c1)-c1cc(F)ccc1OCCCCCOC1(C)CCN2CC1
InChIInChI=1S/C34H38FN3O5.C4H10O.C2H6/c1-22-26(19-31(40)41)33-37-13-11-34(2,12-14-37)43-16-5-3-4-15-42-30-10-9-25(35)18-27(30)23-7-6-8-24(17-23)29-20-38(33)32(36-29)28(22)21-39;1-4(2,3)5;1-2/h6-10,17-18,20,39H,3-5,11-16,19,21H2,1-2H3,(H,40,41);5H,1-3H3;1-2H3
InChIKeyABQOTSKSJBTUTR-UHFFFAOYSA-N
MW691.89 g/mol
LogP7.98
Rot. Bonds3

About ethane;2-[17-fluoro-5-(hydroxymethyl)-4,28-dimethyl-21,27-dioxa-1,7,34-triazahexacyclo[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-[17-fluoro-5-(hydroxymethyl)-4,28-dimethyl-21,27-dioxa-1,7,34-triazahexacyclo[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 144908291) has the molecular formula C40H54FN3O6 and a molecular weight of 691.89 g/mol. Its IUPAC name is ethane;2-[17-fluoro-5-(hydroxymethyl)-4,28-dimethyl-21,27-dioxa-1,7,34-triazahexacyclo[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-[17-fluoro-5-(hydroxymethyl)-4,28-dimethyl-21,27-dioxa-1,7,34-triazahexacyclo[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 CID144908291
Molecular FormulaC40H54FN3O6
Molecular Weight691.89 g/mol
Exact Mass691.40
IUPAC Nameethane;2-[17-fluoro-5-(hydroxymethyl)-4,28-dimethyl-21,27-dioxa-1,7,34-triazahexacyclo[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.Cc1c(CC(=O)O)c2n3cc(nc3c1CO)-c1cccc(c1)-c1cc(F)ccc1OCCCCCOC1(C)CCN2CC1
InChIInChI=1S/C34H38FN3O5.C4H10O.C2H6/c1-22-26(19-31(40)41)33-37-13-11-34(2,12-14-37)43-16-5-3-4-15-42-30-10-9-25(35)18-27(30)23-7-6-8-24(17-23)29-20-38(33)32(36-29)28(22)21-39;1-4(2,3)5;1-2/h6-10,17-18,20,39H,3-5,11-16,19,21H2,1-2H3,(H,40,41);5H,1-3H3;1-2H3
InChIKeyABQOTSKSJBTUTR-UHFFFAOYSA-N
XLogP7.98
TPSA116.76 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500691.89
LogP ≤ 57.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze ethane;2-[17-fluoro-5-(hydroxymethyl)-4,28-dimethyl-21,27-dioxa-1,7,34-triazahexacyclo[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-[17-fluoro-5-(hydroxymethyl)-4,28-dimethyl-21,27-dioxa-1,7,34-triazahexacyclo[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-[17-fluoro-5-(hydroxymethyl)-4,28-dimethyl-21,27-dioxa-1,7,34-triazahexacyclo[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 144908291) is ethane;2-[17-fluoro-5-(hydroxymethyl)-4,28-dimethyl-21,27-dioxa-1,7,34-triazahexacyclo[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-[17-fluoro-5-(hydroxymethyl)-4,28-dimethyl-21,27-dioxa-1,7,34-triazahexacyclo[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-[17-fluoro-5-(hydroxymethyl)-4,28-dimethyl-21,27-dioxa-1,7,34-triazahexacyclo[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.Cc1c(CC(=O)O)c2n3cc(nc3c1CO)-c1cccc(c1)-c1cc(F)ccc1OCCCCCOC1(C)CCN2CC1.
What is the InChIKey of ethane;2-[17-fluoro-5-(hydroxymethyl)-4,28-dimethyl-21,27-dioxa-1,7,34-triazahexacyclo[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 ABQOTSKSJBTUTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H38FN3O5.C4H10O.C2H6/c1-22-26(19-31(40)41)33-37-13-11-34(2,12-14-37)43-16-5-3-4-15-42-30-10-9-25(35)18-27(30)23-7-6-8-24(17-23)29-20-38(33)32(36-29)28(22)21-39;1-4(2,3)5;1-2/h6-10,17-18,20,39H,3-5,11-16,19,21H2,1-2H3,(H,40,41);5H,1-3H3;1-2H3.
What are the key properties of ethane;2-[17-fluoro-5-(hydroxymethyl)-4,28-dimethyl-21,27-dioxa-1,7,34-triazahexacyclo[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-[17-fluoro-5-(hydroxymethyl)-4,28-dimethyl-21,27-dioxa-1,7,34-triazahexacyclo[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 691.89 g/mol, XLogP of 7.98, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-[17-fluoro-5-(hydroxymethyl)-4,28-dimethyl-21,27-dioxa-1,7,34-triazahexacyclo[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 144908291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).