CID 162014330

C154H303N10O57P5S2 — CID 162014330

IUPAC—

SMILESCC.CC.CC.COCC(COCCCOP(C)(=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/C69H126N5O35P3.C35H56N3O7P.C23H47N2O5P.C15H32O4.3C2H6.6CH4O.S2/c1-46-60(83)61(84)52(39-75)104-66(46)98-33-9-6-15-55(80)72-24-18-49(19-25-72)107-110(5,89)101-36-12-30-95-43-69(42-94-4,44-96-31-13-37-102-111(90,91)108-50-20-26-73(27-21-50)56(81)16-7-10-34-99-67-58(70-47(2)78)64(87)62(85)53(40-76)105-67)45-97-32-14-38-103-112(92,93)109-51-22-28-74(29-23-51)57(82)17-8-11-35-100-68-59(71-48(3)79)65(88)63(86)54(41-77)106-68;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/h46,49-54,58-68,75-77,83-88H,6-45H2,1-5H3,(H,70,78)(H,71,79)(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;

InChIKeyYTWYOHFICSGRHC-MHFVVQFBSA-N

MW3444.22 g/mol

LogP15.58

Rot. Bonds110

About CID 162014330

CID 162014330 (PubChem CID 162014330) has the molecular formula C154H303N10O57P5S2 and a molecular weight of 3444.22 g/mol.

Molecular Properties

Compound Name	CID 162014330
PubChem CID	162014330
Molecular Formula	C154H303N10O57P5S2
Molecular Weight	3444.22 g/mol
Exact Mass	3442.01
IUPAC Name	—
SMILES	CC.CC.CC.COCC(COCCCOP(C)(=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/C69H126N5O35P3.C35H56N3O7P.C23H47N2O5P.C15H32O4.3C2H6.6CH4O.S2/c1-46-60(83)61(84)52(39-75)104-66(46)98-33-9-6-15-55(80)72-24-18-49(19-25-72)107-110(5,89)101-36-12-30-95-43-69(42-94-4,44-96-31-13-37-102-111(90,91)108-50-20-26-73(27-21-50)56(81)16-7-10-34-99-67-58(70-47(2)78)64(87)62(85)53(40-76)105-67)45-97-32-14-38-103-112(92,93)109-51-22-28-74(29-23-51)57(82)17-8-11-35-100-68-59(71-48(3)79)65(88)63(86)54(41-77)106-68;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/h46,49-54,58-68,75-77,83-88H,6-45H2,1-5H3,(H,70,78)(H,71,79)(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	YTWYOHFICSGRHC-MHFVVQFBSA-N
XLogP	15.58
TPSA	863.16 Å²
H-Bond Donors	19
H-Bond Acceptors	60
Rotatable Bonds	110
Heavy Atoms	228
Complexity	—

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	3444.22
LogP ≤ 5	15.58
H-Bond Donors ≤ 5	19
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 162014330?

The IUPAC name of CID 162014330 (CID 162014330) is not available.

What is the SMILES notation for CID 162014330?

The canonical SMILES for CID 162014330 is CC.CC.CC.COCC(COCCCOP(C)(=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 162014330?

The InChIKey is YTWYOHFICSGRHC-MHFVVQFBSA-N. The full InChI is InChI=1S/C69H126N5O35P3.C35H56N3O7P.C23H47N2O5P.C15H32O4.3C2H6.6CH4O.S2/c1-46-60(83)61(84)52(39-75)104-66(46)98-33-9-6-15-55(80)72-24-18-49(19-25-72)107-110(5,89)101-36-12-30-95-43-69(42-94-4,44-96-31-13-37-102-111(90,91)108-50-20-26-73(27-21-50)56(81)16-7-10-34-99-67-58(70-47(2)78)64(87)62(85)53(40-76)105-67)45-97-32-14-38-103-112(92,93)109-51-22-28-74(29-23-51)57(82)17-8-11-35-100-68-59(71-48(3)79)65(88)63(86)54(41-77)106-68;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/h46,49-54,58-68,75-77,83-88H,6-45H2,1-5H3,(H,70,78)(H,71,79)(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 162014330?

CID 162014330 has a molecular weight of 3444.22 g/mol, XLogP of 15.58, 110 rotatable bonds, 19 hydrogen bond donors, and 60 hydrogen bond acceptors.

Where does this data come from?

All data for CID 162014330 is sourced from PubChem (CID 162014330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).