ethane;2-methylpropan-2-ol;2-[(22R)-4,17,22,27-tetramethyl-21,26-dioxa-1,5,7,8-tetrazahexacyclo[25.2.2.16,9.110,14.02,7.015,20]tritriaconta-2,4,6(33),8,10,12,14(32),15(20),16,18-decaen-3-yl]acetic acid

C39H54N4O5 — CID 144574492

IUPACethane;2-methylpropan-2-ol;2-[(22R)-4,17,22,27-tetramethyl-21,26-dioxa-1,5,7,8-tetrazahexacyclo[25.2.2.16,9.110,14.02,7.015,20]tritriaconta-2,4,6(33),8,10,12,14(32),15(20),16,18-decaen-3-yl]acetic acid
SMILESCC.CC(C)(C)O.Cc1ccc2c(c1)-c1cccc(c1)-c1cc3nc(C)c(CC(=O)O)c(n3n1)N1CCC(C)(CC1)OCCC[C@@H](C)O2
InChIInChI=1S/C33H38N4O4.C4H10O.C2H6/c1-21-10-11-29-27(17-21)24-8-5-9-25(18-24)28-20-30-34-23(3)26(19-31(38)39)32(37(30)35-28)36-14-12-33(4,13-15-36)40-16-6-7-22(2)41-29;1-4(2,3)5;1-2/h5,8-11,17-18,20,22H,6-7,12-16,19H2,1-4H3,(H,38,39);5H,1-3H3;1-2H3/t22-;;/m1../s1
InChIKeyDMIJFIVLCOZXQE-GJICFQLNSA-N
MW658.88 g/mol
LogP8.05
Rot. Bonds2

About ethane;2-methylpropan-2-ol;2-[(22R)-4,17,22,27-tetramethyl-21,26-dioxa-1,5,7,8-tetrazahexacyclo[25.2.2.16,9.110,14.02,7.015,20]tritriaconta-2,4,6(33),8,10,12,14(32),15(20),16,18-decaen-3-yl]acetic acid

ethane;2-methylpropan-2-ol;2-[(22R)-4,17,22,27-tetramethyl-21,26-dioxa-1,5,7,8-tetrazahexacyclo[25.2.2.16,9.110,14.02,7.015,20]tritriaconta-2,4,6(33),8,10,12,14(32),15(20),16,18-decaen-3-yl]acetic acid (PubChem CID 144574492) has the molecular formula C39H54N4O5 and a molecular weight of 658.88 g/mol. Its IUPAC name is ethane;2-methylpropan-2-ol;2-[(22R)-4,17,22,27-tetramethyl-21,26-dioxa-1,5,7,8-tetrazahexacyclo[25.2.2.16,9.110,14.02,7.015,20]tritriaconta-2,4,6(33),8,10,12,14(32),15(20),16,18-decaen-3-yl]acetic acid.

Molecular Properties

Compound Nameethane;2-methylpropan-2-ol;2-[(22R)-4,17,22,27-tetramethyl-21,26-dioxa-1,5,7,8-tetrazahexacyclo[25.2.2.16,9.110,14.02,7.015,20]tritriaconta-2,4,6(33),8,10,12,14(32),15(20),16,18-decaen-3-yl]acetic acid
PubChem CID144574492
Molecular FormulaC39H54N4O5
Molecular Weight658.88 g/mol
Exact Mass658.41
IUPAC Nameethane;2-methylpropan-2-ol;2-[(22R)-4,17,22,27-tetramethyl-21,26-dioxa-1,5,7,8-tetrazahexacyclo[25.2.2.16,9.110,14.02,7.015,20]tritriaconta-2,4,6(33),8,10,12,14(32),15(20),16,18-decaen-3-yl]acetic acid
SMILESCC.CC(C)(C)O.Cc1ccc2c(c1)-c1cccc(c1)-c1cc3nc(C)c(CC(=O)O)c(n3n1)N1CCC(C)(CC1)OCCC[C@@H](C)O2
InChIInChI=1S/C33H38N4O4.C4H10O.C2H6/c1-21-10-11-29-27(17-21)24-8-5-9-25(18-24)28-20-30-34-23(3)26(19-31(38)39)32(37(30)35-28)36-14-12-33(4,13-15-36)40-16-6-7-22(2)41-29;1-4(2,3)5;1-2/h5,8-11,17-18,20,22H,6-7,12-16,19H2,1-4H3,(H,38,39);5H,1-3H3;1-2H3/t22-;;/m1../s1
InChIKeyDMIJFIVLCOZXQE-GJICFQLNSA-N
XLogP8.05
TPSA109.42 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.88
LogP ≤ 58.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze ethane;2-methylpropan-2-ol;2-[(22R)-4,17,22,27-tetramethyl-21,26-dioxa-1,5,7,8-tetrazahexacyclo[25.2.2.16,9.110,14.02,7.015,20]tritriaconta-2,4,6(33),8,10,12,14(32),15(20),16,18-decaen-3-yl]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethane;2-methylpropan-2-ol;2-[(22R)-4,17,22,27-tetramethyl-21,26-dioxa-1,5,7,8-tetrazahexacyclo[25.2.2.16,9.110,14.02,7.015,20]tritriaconta-2,4,6(33),8,10,12,14(32),15(20),16,18-decaen-3-yl]acetic acid?
The IUPAC name of ethane;2-methylpropan-2-ol;2-[(22R)-4,17,22,27-tetramethyl-21,26-dioxa-1,5,7,8-tetrazahexacyclo[25.2.2.16,9.110,14.02,7.015,20]tritriaconta-2,4,6(33),8,10,12,14(32),15(20),16,18-decaen-3-yl]acetic acid (CID 144574492) is ethane;2-methylpropan-2-ol;2-[(22R)-4,17,22,27-tetramethyl-21,26-dioxa-1,5,7,8-tetrazahexacyclo[25.2.2.16,9.110,14.02,7.015,20]tritriaconta-2,4,6(33),8,10,12,14(32),15(20),16,18-decaen-3-yl]acetic acid.
What is the SMILES notation for ethane;2-methylpropan-2-ol;2-[(22R)-4,17,22,27-tetramethyl-21,26-dioxa-1,5,7,8-tetrazahexacyclo[25.2.2.16,9.110,14.02,7.015,20]tritriaconta-2,4,6(33),8,10,12,14(32),15(20),16,18-decaen-3-yl]acetic acid?
The canonical SMILES for ethane;2-methylpropan-2-ol;2-[(22R)-4,17,22,27-tetramethyl-21,26-dioxa-1,5,7,8-tetrazahexacyclo[25.2.2.16,9.110,14.02,7.015,20]tritriaconta-2,4,6(33),8,10,12,14(32),15(20),16,18-decaen-3-yl]acetic acid is CC.CC(C)(C)O.Cc1ccc2c(c1)-c1cccc(c1)-c1cc3nc(C)c(CC(=O)O)c(n3n1)N1CCC(C)(CC1)OCCC[C@@H](C)O2.
What is the InChIKey of ethane;2-methylpropan-2-ol;2-[(22R)-4,17,22,27-tetramethyl-21,26-dioxa-1,5,7,8-tetrazahexacyclo[25.2.2.16,9.110,14.02,7.015,20]tritriaconta-2,4,6(33),8,10,12,14(32),15(20),16,18-decaen-3-yl]acetic acid?
The InChIKey is DMIJFIVLCOZXQE-GJICFQLNSA-N. The full InChI is InChI=1S/C33H38N4O4.C4H10O.C2H6/c1-21-10-11-29-27(17-21)24-8-5-9-25(18-24)28-20-30-34-23(3)26(19-31(38)39)32(37(30)35-28)36-14-12-33(4,13-15-36)40-16-6-7-22(2)41-29;1-4(2,3)5;1-2/h5,8-11,17-18,20,22H,6-7,12-16,19H2,1-4H3,(H,38,39);5H,1-3H3;1-2H3/t22-;;/m1../s1.
What are the key properties of ethane;2-methylpropan-2-ol;2-[(22R)-4,17,22,27-tetramethyl-21,26-dioxa-1,5,7,8-tetrazahexacyclo[25.2.2.16,9.110,14.02,7.015,20]tritriaconta-2,4,6(33),8,10,12,14(32),15(20),16,18-decaen-3-yl]acetic acid?
ethane;2-methylpropan-2-ol;2-[(22R)-4,17,22,27-tetramethyl-21,26-dioxa-1,5,7,8-tetrazahexacyclo[25.2.2.16,9.110,14.02,7.015,20]tritriaconta-2,4,6(33),8,10,12,14(32),15(20),16,18-decaen-3-yl]acetic acid has a molecular weight of 658.88 g/mol, XLogP of 8.05, 2 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-methylpropan-2-ol;2-[(22R)-4,17,22,27-tetramethyl-21,26-dioxa-1,5,7,8-tetrazahexacyclo[25.2.2.16,9.110,14.02,7.015,20]tritriaconta-2,4,6(33),8,10,12,14(32),15(20),16,18-decaen-3-yl]acetic acid is sourced from PubChem (CID 144574492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).