JLTMUTPHHNLYFY-WYOOIXGGSA-N

Name: JLTMUTPHHNLYFY-WYOOIXGGSA-N — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

C₃₈H₄₅BrFN₃O₅ — CID 118316312

Data last refreshed: 2026-04-15 (MolForge compound catalog, from PubChem)

IUPAC(2S)-2-[(22S)-5-bromo-17-fluoro-4,22,28-trimethyl-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]-2-[(2-methylpropan-2-yl)oxy]acetic acid

SMILESCc1c([C@H](OC(C)(C)C)C(=O)O)c2n3cc(nc3c1Br)-c1cccc(c1)-c1cc(F)ccc1O[C@@H](C)CCCCOC1(C)CCN2CC1

InChIInChI=1S/C38H45BrFN3O5/c1-23-10-7-8-19-46-38(6)15-17-42(18-16-38)35-31(33(36(44)45)48-37(3,4)5)24(2)32(39)34-41-29(22-43(34)35)26-12-9-11-25(20-26)28-21-27(40)13-14-30(28)47-23/h9,11-14,20-23,33H,7-8,10,15-19H2,1-6H3,(H,44,45)/t23-,33-/m0/s1

InChIKeyJLTMUTPHHNLYFY-WYOOIXGGSA-N

MW722.70 g/mol

LogP9.15

Rot. Bonds3

About JLTMUTPHHNLYFY-WYOOIXGGSA-N

JLTMUTPHHNLYFY-WYOOIXGGSA-N (PubChem CID 118316312) has the molecular formula C₃₈H₄₅BrFN₃O₅ and a molecular weight of 722.70 g/mol. Its IUPAC name is (2S)-2-[(22S)-5-bromo-17-fluoro-4,22,28-trimethyl-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]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

Compound Name	JLTMUTPHHNLYFY-WYOOIXGGSA-N
PubChem CID	118316312
Molecular Formula	C₃₈H₄₅BrFN₃O₅
Molecular Weight	722.70 g/mol
Exact Mass	721.25
IUPAC Name	(2S)-2-[(22S)-5-bromo-17-fluoro-4,22,28-trimethyl-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]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILES	Cc1c([C@H](OC(C)(C)C)C(=O)O)c2n3cc(nc3c1Br)-c1cccc(c1)-c1cc(F)ccc1O[C@@H](C)CCCCOC1(C)CCN2CC1
InChI	InChI=1S/C38H45BrFN3O5/c1-23-10-7-8-19-46-38(6)15-17-42(18-16-38)35-31(33(36(44)45)48-37(3,4)5)24(2)32(39)34-41-29(22-43(34)35)26-12-9-11-25(20-26)28-21-27(40)13-14-30(28)47-23/h9,11-14,20-23,33H,7-8,10,15-19H2,1-6H3,(H,44,45)/t23-,33-/m0/s1
InChIKey	JLTMUTPHHNLYFY-WYOOIXGGSA-N
XLogP	9.15
TPSA	85.53 Å²
H-Bond Donors	1
H-Bond Acceptors	7
Rotatable Bonds	3
Heavy Atoms	48
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	722.70
LogP ≤ 5	9.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of JLTMUTPHHNLYFY-WYOOIXGGSA-N?

The IUPAC name of JLTMUTPHHNLYFY-WYOOIXGGSA-N (CID 118316312) is (2S)-2-[(22S)-5-bromo-17-fluoro-4,22,28-trimethyl-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]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

What is the SMILES notation for JLTMUTPHHNLYFY-WYOOIXGGSA-N?

The canonical SMILES for JLTMUTPHHNLYFY-WYOOIXGGSA-N is Cc1c([C@H](OC(C)(C)C)C(=O)O)c2n3cc(nc3c1Br)-c1cccc(c1)-c1cc(F)ccc1O[C@@H](C)CCCCOC1(C)CCN2CC1.

What is the InChIKey of JLTMUTPHHNLYFY-WYOOIXGGSA-N?

The InChIKey is JLTMUTPHHNLYFY-WYOOIXGGSA-N. The full InChI is InChI=1S/C38H45BrFN3O5/c1-23-10-7-8-19-46-38(6)15-17-42(18-16-38)35-31(33(36(44)45)48-37(3,4)5)24(2)32(39)34-41-29(22-43(34)35)26-12-9-11-25(20-26)28-21-27(40)13-14-30(28)47-23/h9,11-14,20-23,33H,7-8,10,15-19H2,1-6H3,(H,44,45)/t23-,33-/m0/s1.

What are the key properties of JLTMUTPHHNLYFY-WYOOIXGGSA-N?

JLTMUTPHHNLYFY-WYOOIXGGSA-N has a molecular weight of 722.70 g/mol, XLogP of 9.15, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for JLTMUTPHHNLYFY-WYOOIXGGSA-N is sourced from PubChem (CID 118316312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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Sources

PubChem CID 118316312 — identifiers, structure, computed properties (public domain)

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