CID 177258893

C75H117ClF6N12O12 — CID 177258893

IUPAC—

SMILESCCC[C@H]1C(=O)N[C@@H]([C@@H](C)CC)C(=O)N(C)CC(=O)N(C)[C@H]2C/C=C\CCN(C2=O)[C@@H](CC2CCC(C(F)(F)F)CC2)C(=O)N(C)CC(=O)N[C@@H](CCC2CCC(C(F)(F)F)C(Cl)C2)C(=O)N2CC3(CC3)C[C@H]2C(=O)NC2(CC(C)(C)C2)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@H](C(=O)N(C)C)CC(=O)N1C

InChIInChI=1S/C75H117ClF6N12O12/c1-16-21-52-62(98)84-61(45(5)17-2)69(105)88(11)40-60(97)90(13)53-22-19-18-20-33-93(68(53)104)56(36-47-23-27-48(28-24-47)74(77,78)79)66(102)87(10)39-58(95)83-51(30-26-46-25-29-49(50(76)35-46)75(80,81)82)64(100)94-43-72(31-32-72)38-57(94)63(99)85-73(41-71(6,7)42-73)70(106)92(15)54(34-44(3)4)67(103)91(14)55(65(101)86(8)9)37-59(96)89(52)12/h18-19,44-57,61H,16-17,20-43H2,1-15H3,(H,83,95)(H,84,98)(H,85,99)/b19-18-/t45-,46?,47?,48?,49?,50?,51-,52-,53-,54-,55-,56-,57-,61-/m0/s1

InChIKeyNGFCQKXGNKSHKT-BXGBNIFVSA-N

MW1528.27 g/mol

LogP7.29

Rot. Bonds12

About CID 177258893

CID 177258893 (PubChem CID 177258893) has the molecular formula C75H117ClF6N12O12 and a molecular weight of 1528.27 g/mol.

Molecular Properties

Compound Name	CID 177258893
PubChem CID	177258893
Molecular Formula	C75H117ClF6N12O12
Molecular Weight	1528.27 g/mol
Exact Mass	1526.85
IUPAC Name	—
SMILES	CCC[C@H]1C(=O)N[C@@H]([C@@H](C)CC)C(=O)N(C)CC(=O)N(C)[C@H]2C/C=C\CCN(C2=O)[C@@H](CC2CCC(C(F)(F)F)CC2)C(=O)N(C)CC(=O)N[C@@H](CCC2CCC(C(F)(F)F)C(Cl)C2)C(=O)N2CC3(CC3)C[C@H]2C(=O)NC2(CC(C)(C)C2)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@H](C(=O)N(C)C)CC(=O)N1C
InChI	InChI=1S/C75H117ClF6N12O12/c1-16-21-52-62(98)84-61(45(5)17-2)69(105)88(11)40-60(97)90(13)53-22-19-18-20-33-93(68(53)104)56(36-47-23-27-48(28-24-47)74(77,78)79)66(102)87(10)39-58(95)83-51(30-26-46-25-29-49(50(76)35-46)75(80,81)82)64(100)94-43-72(31-32-72)38-57(94)63(99)85-73(41-71(6,7)42-73)70(106)92(15)54(34-44(3)4)67(103)91(14)55(65(101)86(8)9)37-59(96)89(52)12/h18-19,44-57,61H,16-17,20-43H2,1-15H3,(H,83,95)(H,84,98)(H,85,99)/b19-18-/t45-,46?,47?,48?,49?,50?,51-,52-,53-,54-,55-,56-,57-,61-/m0/s1
InChIKey	NGFCQKXGNKSHKT-BXGBNIFVSA-N
XLogP	7.29
TPSA	270.09 Å²
H-Bond Donors	3
H-Bond Acceptors	12
Rotatable Bonds	12
Heavy Atoms	106
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1528.27
LogP ≤ 5	7.29
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of CID 177258893?

The IUPAC name of CID 177258893 (CID 177258893) is not available.

What is the SMILES notation for CID 177258893?

The canonical SMILES for CID 177258893 is CCC[C@H]1C(=O)N[C@@H]([C@@H](C)CC)C(=O)N(C)CC(=O)N(C)[C@H]2C/C=C\CCN(C2=O)[C@@H](CC2CCC(C(F)(F)F)CC2)C(=O)N(C)CC(=O)N[C@@H](CCC2CCC(C(F)(F)F)C(Cl)C2)C(=O)N2CC3(CC3)C[C@H]2C(=O)NC2(CC(C)(C)C2)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@H](C(=O)N(C)C)CC(=O)N1C.

What is the InChIKey of CID 177258893?

The InChIKey is NGFCQKXGNKSHKT-BXGBNIFVSA-N. The full InChI is InChI=1S/C75H117ClF6N12O12/c1-16-21-52-62(98)84-61(45(5)17-2)69(105)88(11)40-60(97)90(13)53-22-19-18-20-33-93(68(53)104)56(36-47-23-27-48(28-24-47)74(77,78)79)66(102)87(10)39-58(95)83-51(30-26-46-25-29-49(50(76)35-46)75(80,81)82)64(100)94-43-72(31-32-72)38-57(94)63(99)85-73(41-71(6,7)42-73)70(106)92(15)54(34-44(3)4)67(103)91(14)55(65(101)86(8)9)37-59(96)89(52)12/h18-19,44-57,61H,16-17,20-43H2,1-15H3,(H,83,95)(H,84,98)(H,85,99)/b19-18-/t45-,46?,47?,48?,49?,50?,51-,52-,53-,54-,55-,56-,57-,61-/m0/s1.

What are the key properties of CID 177258893?

CID 177258893 has a molecular weight of 1528.27 g/mol, XLogP of 7.29, 12 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for CID 177258893 is sourced from PubChem (CID 177258893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).