CID 158152925

C153H301N10O58P5S2 — CID 158152925

IUPAC—

SMILESCC.CC.CC.COCC(COCCCOP(=O)(O)OC1CCN(C(=O)CCCCOC2OC(CO)C(O)C(O)C2C)CC1)(COCCCOP(=O)(O)OC1CCN(C(=O)CCCCOC2OC(CO)C(O)C(O)C2NC(C)=O)CC1)COCCCOP(=O)(O)OC1CCN(C(=O)CCCCOC2OC(CO)C(O)C(O)C2NC(C)=O)CC1.S=S.[2H]CCCOCC(COC)(COCCC[2H])COCCC[2H].[2H]CCCOCC(COCCC[2H])(COCCC[2H])COP(OCCC#N)N(C(C)C)C(C)C.[3H]OC.[3H]OC.[3H]OC.[3H]OC.[3H]OC.[3H]OC.[C-]#[N+]CCOP(OC1CCN(C(=O)CCCCO[C@@H]2OC(COC(=O)c3ccccc3)[C@H](C)[C@H](C)C2C)CC1)N(C(C)C)C(C)C

InChIInChI=1S/C68H124N5O36P3.C35H56N3O7P.C23H47N2O5P.C15H32O4.3C2H6.6CH4O.S2/c1-45-59(82)60(83)51(38-74)104-65(45)98-32-8-5-14-54(79)71-23-17-48(18-24-71)107-110(88,89)101-35-11-29-95-42-68(41-94-4,43-96-30-12-36-102-111(90,91)108-49-19-25-72(26-20-49)55(80)15-6-9-33-99-66-57(69-46(2)77)63(86)61(84)52(39-75)105-66)44-97-31-13-37-103-112(92,93)109-50-21-27-73(28-22-50)56(81)16-7-10-34-100-67-58(70-47(3)78)64(87)62(85)53(40-76)106-67;1-25(2)38(26(3)4)46(43-23-19-36-8)45-31-17-20-37(21-18-31)33(39)16-12-13-22-41-35-29(7)27(5)28(6)32(44-35)24-42-34(40)30-14-10-9-11-15-30;1-8-13-26-17-23(18-27-14-9-2,19-28-15-10-3)20-30-31(29-16-11-12-24)25(21(4)5)22(6)7;1-5-8-17-12-15(11-16-4,13-18-9-6-2)14-19-10-7-3;10*1-2/h45,48-53,57-67,74-76,82-87H,5-44H2,1-4H3,(H,69,77)(H,70,78)(H,88,89)(H,90,91)(H,92,93);9-11,14-15,25-29,31-32,35H,12-13,16-24H2,1-7H3;21-22H,8-11,13-20H2,1-7H3;5-14H2,1-4H3;3*1-2H3;6*2H,1H3;/t;27-,28+,29?,32?,35+,46?;;;;;;;;;;;;/m.0............/s1/i;;2*1D,2D,3D;;;;6*2T;

InChIKeyFVIJTQYFOAZVFO-MHFVVQFBSA-N

MW3446.19 g/mol

LogP14.86

Rot. Bonds110

About CID 158152925

CID 158152925 (PubChem CID 158152925) has the molecular formula C153H301N10O58P5S2 and a molecular weight of 3446.19 g/mol.

Molecular Properties

Compound Name	CID 158152925
PubChem CID	158152925
Molecular Formula	C153H301N10O58P5S2
Molecular Weight	3446.19 g/mol
Exact Mass	3443.99
IUPAC Name	—
SMILES	CC.CC.CC.COCC(COCCCOP(=O)(O)OC1CCN(C(=O)CCCCOC2OC(CO)C(O)C(O)C2C)CC1)(COCCCOP(=O)(O)OC1CCN(C(=O)CCCCOC2OC(CO)C(O)C(O)C2NC(C)=O)CC1)COCCCOP(=O)(O)OC1CCN(C(=O)CCCCOC2OC(CO)C(O)C(O)C2NC(C)=O)CC1.S=S.[2H]CCCOCC(COC)(COCCC[2H])COCCC[2H].[2H]CCCOCC(COCCC[2H])(COCCC[2H])COP(OCCC#N)N(C(C)C)C(C)C.[3H]OC.[3H]OC.[3H]OC.[3H]OC.[3H]OC.[3H]OC.[C-]#[N+]CCOP(OC1CCN(C(=O)CCCCO[C@@H]2OC(COC(=O)c3ccccc3)[C@H](C)[C@H](C)C2C)CC1)N(C(C)C)C(C)C
InChI	InChI=1S/C68H124N5O36P3.C35H56N3O7P.C23H47N2O5P.C15H32O4.3C2H6.6CH4O.S2/c1-45-59(82)60(83)51(38-74)104-65(45)98-32-8-5-14-54(79)71-23-17-48(18-24-71)107-110(88,89)101-35-11-29-95-42-68(41-94-4,43-96-30-12-36-102-111(90,91)108-49-19-25-72(26-20-49)55(80)15-6-9-33-99-66-57(69-46(2)77)63(86)61(84)52(39-75)105-66)44-97-31-13-37-103-112(92,93)109-50-21-27-73(28-22-50)56(81)16-7-10-34-100-67-58(70-47(3)78)64(87)62(85)53(40-76)106-67;1-25(2)38(26(3)4)46(43-23-19-36-8)45-31-17-20-37(21-18-31)33(39)16-12-13-22-41-35-29(7)27(5)28(6)32(44-35)24-42-34(40)30-14-10-9-11-15-30;1-8-13-26-17-23(18-27-14-9-2,19-28-15-10-3)20-30-31(29-16-11-12-24)25(21(4)5)22(6)7;1-5-8-17-12-15(11-16-4,13-18-9-6-2)14-19-10-7-3;101-2/h45,48-53,57-67,74-76,82-87H,5-44H2,1-4H3,(H,69,77)(H,70,78)(H,88,89)(H,90,91)(H,92,93);9-11,14-15,25-29,31-32,35H,12-13,16-24H2,1-7H3;21-22H,8-11,13-20H2,1-7H3;5-14H2,1-4H3;31-2H3;62H,1H3;/t;27-,28+,29?,32?,35+,46?;;;;;;;;;;;;/m.0............/s1/i;;21D,2D,3D;;;;6*2T;
InChIKey	FVIJTQYFOAZVFO-MHFVVQFBSA-N
XLogP	14.86
TPSA	883.39 Å²
H-Bond Donors	20
H-Bond Acceptors	60
Rotatable Bonds	110
Heavy Atoms	228
Complexity	—

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	3446.19
LogP ≤ 5	14.86
H-Bond Donors ≤ 5	20
H-Bond Acceptors ≤ 10	60

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of CID 158152925?

The IUPAC name of CID 158152925 (CID 158152925) is not available.

What is the SMILES notation for CID 158152925?

The canonical SMILES for CID 158152925 is CC.CC.CC.COCC(COCCCOP(=O)(O)OC1CCN(C(=O)CCCCOC2OC(CO)C(O)C(O)C2C)CC1)(COCCCOP(=O)(O)OC1CCN(C(=O)CCCCOC2OC(CO)C(O)C(O)C2NC(C)=O)CC1)COCCCOP(=O)(O)OC1CCN(C(=O)CCCCOC2OC(CO)C(O)C(O)C2NC(C)=O)CC1.S=S.[2H]CCCOCC(COC)(COCCC[2H])COCCC[2H].[2H]CCCOCC(COCCC[2H])(COCCC[2H])COP(OCCC#N)N(C(C)C)C(C)C.[3H]OC.[3H]OC.[3H]OC.[3H]OC.[3H]OC.[3H]OC.[C-]#[N+]CCOP(OC1CCN(C(=O)CCCCO[C@@H]2OC(COC(=O)c3ccccc3)[C@H](C)[C@H](C)C2C)CC1)N(C(C)C)C(C)C.

What is the InChIKey of CID 158152925?

The InChIKey is FVIJTQYFOAZVFO-MHFVVQFBSA-N. The full InChI is InChI=1S/C68H124N5O36P3.C35H56N3O7P.C23H47N2O5P.C15H32O4.3C2H6.6CH4O.S2/c1-45-59(82)60(83)51(38-74)104-65(45)98-32-8-5-14-54(79)71-23-17-48(18-24-71)107-110(88,89)101-35-11-29-95-42-68(41-94-4,43-96-30-12-36-102-111(90,91)108-49-19-25-72(26-20-49)55(80)15-6-9-33-99-66-57(69-46(2)77)63(86)61(84)52(39-75)105-66)44-97-31-13-37-103-112(92,93)109-50-21-27-73(28-22-50)56(81)16-7-10-34-100-67-58(70-47(3)78)64(87)62(85)53(40-76)106-67;1-25(2)38(26(3)4)46(43-23-19-36-8)45-31-17-20-37(21-18-31)33(39)16-12-13-22-41-35-29(7)27(5)28(6)32(44-35)24-42-34(40)30-14-10-9-11-15-30;1-8-13-26-17-23(18-27-14-9-2,19-28-15-10-3)20-30-31(29-16-11-12-24)25(21(4)5)22(6)7;1-5-8-17-12-15(11-16-4,13-18-9-6-2)14-19-10-7-3;10*1-2/h45,48-53,57-67,74-76,82-87H,5-44H2,1-4H3,(H,69,77)(H,70,78)(H,88,89)(H,90,91)(H,92,93);9-11,14-15,25-29,31-32,35H,12-13,16-24H2,1-7H3;21-22H,8-11,13-20H2,1-7H3;5-14H2,1-4H3;3*1-2H3;6*2H,1H3;/t;27-,28+,29?,32?,35+,46?;;;;;;;;;;;;/m.0............/s1/i;;2*1D,2D,3D;;;;6*2T;.

What are the key properties of CID 158152925?

CID 158152925 has a molecular weight of 3446.19 g/mol, XLogP of 14.86, 110 rotatable bonds, 20 hydrogen bond donors, and 60 hydrogen bond acceptors.

Where does this data come from?

All data for CID 158152925 is sourced from PubChem (CID 158152925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).