CID 165074925

C204H346N22O47 — CID 165074925

IUPAC—

SMILESCCC1OC(OCCCCCCNC(=O)CN(CC(=O)NCCCCCCOC2OC(CC)C(C)C(C)C2NC(C)=O)C(=O)c2cc(OCC(=O)O)cc(C(=O)N(CC(=O)NCCCCCCOC3OC(CC)C(C)C(C)C3NC(C)=O)CC(=O)NCCCCCCOC3OC(CC)C(C)C(C)C3NC(C)=O)c2)C(NC(C)=O)C(C)C1C.CCC1OC(OCCCCCCNC(=O)CN(CC(=O)NCCCCCCOC2OC(CC)C(C)C(C)C2NC(C)=O)C(=O)c2cc(OCC(=O)OCc3ccccc3)cc(C(=O)N(CC(=O)NCCCCCCOC3OC(CC)C(C)C(C)C3NC(C)=O)CC(=O)NCCCCCCOC3OC(CC)C(C)C(C)C3NC(C)=O)c2)C(NC(C)=O)C(C)C1C.CCC1OC(OCCCCCCNC(=O)OCc2ccccc2)C(NC(C)=O)C(C)C1C.[2H][2H].[2H][2H].[2H][2H].[2H][2H]

InChIInChI=1S/C93H152N10O21.C86H146N10O21.C25H40N2O5.4H2/c1-17-75-59(5)63(9)84(98-67(13)104)90(121-75)115-46-36-25-21-32-42-94-79(108)53-102(54-80(109)95-43-33-22-26-37-47-116-91-85(99-68(14)105)64(10)60(6)76(18-2)122-91)88(113)72-50-73(52-74(51-72)119-58-83(112)120-57-71-40-30-29-31-41-71)89(114)103(55-81(110)96-44-34-23-27-38-48-117-92-86(100-69(15)106)65(11)61(7)77(19-3)123-92)56-82(111)97-45-35-24-28-39-49-118-93-87(101-70(16)107)66(12)62(8)78(20-4)124-93;1-17-68-53(5)57(9)77(91-61(13)97)83(114-68)109-41-33-25-21-29-37-87-72(101)48-95(49-73(102)88-38-30-22-26-34-42-110-84-78(92-62(14)98)58(10)54(6)69(18-2)115-84)81(107)65-45-66(47-67(46-65)113-52-76(105)106)82(108)96(50-74(103)89-39-31-23-27-35-43-111-85-79(93-63(15)99)59(11)55(7)70(19-3)116-85)51-75(104)90-40-32-24-28-36-44-112-86-80(94-64(16)100)60(12)56(8)71(20-4)117-86;1-5-22-18(2)19(3)23(27-20(4)28)24(32-22)30-16-12-7-6-11-15-26-25(29)31-17-21-13-9-8-10-14-21;;;;/h29-31,40-41,50-52,59-66,75-78,84-87,90-93H,17-28,32-39,42-49,53-58H2,1-16H3,(H,94,108)(H,95,109)(H,96,110)(H,97,111)(H,98,104)(H,99,105)(H,100,106)(H,101,107);45-47,53-60,68-71,77-80,83-86H,17-44,48-52H2,1-16H3,(H,87,101)(H,88,102)(H,89,103)(H,90,104)(H,91,97)(H,92,98)(H,93,99)(H,94,100)(H,105,106);8-10,13-14,18-19,22-24H,5-7,11-12,15-17H2,1-4H3,(H,26,29)(H,27,28);4*1H/i;;;4*1+1D

InChIKeyUDKLJBPLNDLXMU-JKCYNKEXSA-N

MW3867.17 g/mol

LogP23.95

Rot. Bonds120

About CID 165074925

CID 165074925 (PubChem CID 165074925) has the molecular formula C204H346N22O47 and a molecular weight of 3867.17 g/mol.

Molecular Properties

Compound Name	CID 165074925
PubChem CID	165074925
Molecular Formula	C204H346N22O47
Molecular Weight	3867.17 g/mol
Exact Mass	3864.59
IUPAC Name	—
SMILES	CCC1OC(OCCCCCCNC(=O)CN(CC(=O)NCCCCCCOC2OC(CC)C(C)C(C)C2NC(C)=O)C(=O)c2cc(OCC(=O)O)cc(C(=O)N(CC(=O)NCCCCCCOC3OC(CC)C(C)C(C)C3NC(C)=O)CC(=O)NCCCCCCOC3OC(CC)C(C)C(C)C3NC(C)=O)c2)C(NC(C)=O)C(C)C1C.CCC1OC(OCCCCCCNC(=O)CN(CC(=O)NCCCCCCOC2OC(CC)C(C)C(C)C2NC(C)=O)C(=O)c2cc(OCC(=O)OCc3ccccc3)cc(C(=O)N(CC(=O)NCCCCCCOC3OC(CC)C(C)C(C)C3NC(C)=O)CC(=O)NCCCCCCOC3OC(CC)C(C)C(C)C3NC(C)=O)c2)C(NC(C)=O)C(C)C1C.CCC1OC(OCCCCCCNC(=O)OCc2ccccc2)C(NC(C)=O)C(C)C1C.[2H][2H].[2H][2H].[2H][2H].[2H][2H]
InChI	InChI=1S/C93H152N10O21.C86H146N10O21.C25H40N2O5.4H2/c1-17-75-59(5)63(9)84(98-67(13)104)90(121-75)115-46-36-25-21-32-42-94-79(108)53-102(54-80(109)95-43-33-22-26-37-47-116-91-85(99-68(14)105)64(10)60(6)76(18-2)122-91)88(113)72-50-73(52-74(51-72)119-58-83(112)120-57-71-40-30-29-31-41-71)89(114)103(55-81(110)96-44-34-23-27-38-48-117-92-86(100-69(15)106)65(11)61(7)77(19-3)123-92)56-82(111)97-45-35-24-28-39-49-118-93-87(101-70(16)107)66(12)62(8)78(20-4)124-93;1-17-68-53(5)57(9)77(91-61(13)97)83(114-68)109-41-33-25-21-29-37-87-72(101)48-95(49-73(102)88-38-30-22-26-34-42-110-84-78(92-62(14)98)58(10)54(6)69(18-2)115-84)81(107)65-45-66(47-67(46-65)113-52-76(105)106)82(108)96(50-74(103)89-39-31-23-27-35-43-111-85-79(93-63(15)99)59(11)55(7)70(19-3)116-85)51-75(104)90-40-32-24-28-36-44-112-86-80(94-64(16)100)60(12)56(8)71(20-4)117-86;1-5-22-18(2)19(3)23(27-20(4)28)24(32-22)30-16-12-7-6-11-15-26-25(29)31-17-21-13-9-8-10-14-21;;;;/h29-31,40-41,50-52,59-66,75-78,84-87,90-93H,17-28,32-39,42-49,53-58H2,1-16H3,(H,94,108)(H,95,109)(H,96,110)(H,97,111)(H,98,104)(H,99,105)(H,100,106)(H,101,107);45-47,53-60,68-71,77-80,83-86H,17-44,48-52H2,1-16H3,(H,87,101)(H,88,102)(H,89,103)(H,90,104)(H,91,97)(H,92,98)(H,93,99)(H,94,100)(H,105,106);8-10,13-14,18-19,22-24H,5-7,11-12,15-17H2,1-4H3,(H,26,29)(H,27,28);41H/i;;;41+1D
InChIKey	UDKLJBPLNDLXMU-JKCYNKEXSA-N
XLogP	23.95
TPSA	862.47 Å²
H-Bond Donors	19
H-Bond Acceptors	46
Rotatable Bonds	120
Heavy Atoms	273
Complexity	—

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	3867.17
LogP ≤ 5	23.95
H-Bond Donors ≤ 5	19
H-Bond Acceptors ≤ 10	46

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of CID 165074925?

The IUPAC name of CID 165074925 (CID 165074925) is not available.

What is the SMILES notation for CID 165074925?

The canonical SMILES for CID 165074925 is CCC1OC(OCCCCCCNC(=O)CN(CC(=O)NCCCCCCOC2OC(CC)C(C)C(C)C2NC(C)=O)C(=O)c2cc(OCC(=O)O)cc(C(=O)N(CC(=O)NCCCCCCOC3OC(CC)C(C)C(C)C3NC(C)=O)CC(=O)NCCCCCCOC3OC(CC)C(C)C(C)C3NC(C)=O)c2)C(NC(C)=O)C(C)C1C.CCC1OC(OCCCCCCNC(=O)CN(CC(=O)NCCCCCCOC2OC(CC)C(C)C(C)C2NC(C)=O)C(=O)c2cc(OCC(=O)OCc3ccccc3)cc(C(=O)N(CC(=O)NCCCCCCOC3OC(CC)C(C)C(C)C3NC(C)=O)CC(=O)NCCCCCCOC3OC(CC)C(C)C(C)C3NC(C)=O)c2)C(NC(C)=O)C(C)C1C.CCC1OC(OCCCCCCNC(=O)OCc2ccccc2)C(NC(C)=O)C(C)C1C.[2H][2H].[2H][2H].[2H][2H].[2H][2H].

What is the InChIKey of CID 165074925?

The InChIKey is UDKLJBPLNDLXMU-JKCYNKEXSA-N. The full InChI is InChI=1S/C93H152N10O21.C86H146N10O21.C25H40N2O5.4H2/c1-17-75-59(5)63(9)84(98-67(13)104)90(121-75)115-46-36-25-21-32-42-94-79(108)53-102(54-80(109)95-43-33-22-26-37-47-116-91-85(99-68(14)105)64(10)60(6)76(18-2)122-91)88(113)72-50-73(52-74(51-72)119-58-83(112)120-57-71-40-30-29-31-41-71)89(114)103(55-81(110)96-44-34-23-27-38-48-117-92-86(100-69(15)106)65(11)61(7)77(19-3)123-92)56-82(111)97-45-35-24-28-39-49-118-93-87(101-70(16)107)66(12)62(8)78(20-4)124-93;1-17-68-53(5)57(9)77(91-61(13)97)83(114-68)109-41-33-25-21-29-37-87-72(101)48-95(49-73(102)88-38-30-22-26-34-42-110-84-78(92-62(14)98)58(10)54(6)69(18-2)115-84)81(107)65-45-66(47-67(46-65)113-52-76(105)106)82(108)96(50-74(103)89-39-31-23-27-35-43-111-85-79(93-63(15)99)59(11)55(7)70(19-3)116-85)51-75(104)90-40-32-24-28-36-44-112-86-80(94-64(16)100)60(12)56(8)71(20-4)117-86;1-5-22-18(2)19(3)23(27-20(4)28)24(32-22)30-16-12-7-6-11-15-26-25(29)31-17-21-13-9-8-10-14-21;;;;/h29-31,40-41,50-52,59-66,75-78,84-87,90-93H,17-28,32-39,42-49,53-58H2,1-16H3,(H,94,108)(H,95,109)(H,96,110)(H,97,111)(H,98,104)(H,99,105)(H,100,106)(H,101,107);45-47,53-60,68-71,77-80,83-86H,17-44,48-52H2,1-16H3,(H,87,101)(H,88,102)(H,89,103)(H,90,104)(H,91,97)(H,92,98)(H,93,99)(H,94,100)(H,105,106);8-10,13-14,18-19,22-24H,5-7,11-12,15-17H2,1-4H3,(H,26,29)(H,27,28);4*1H/i;;;4*1+1D.

What are the key properties of CID 165074925?

CID 165074925 has a molecular weight of 3867.17 g/mol, XLogP of 23.95, 120 rotatable bonds, 19 hydrogen bond donors, and 46 hydrogen bond acceptors.

Where does this data come from?

All data for CID 165074925 is sourced from PubChem (CID 165074925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Structure

Quick Facts

FormulaC204H346N22O47

Weight3867.17

LogP23.95

TPSA862.47

SMILES

CCC1OC(OCCCCCCNC(=O)CN(CC(=O)NCCCCCCOC2OC(CC)C(C)C(C)C2NC(C)=O)C(=O)c2cc(OCC(=O)O)cc(C(=O)N(CC(=O)NCCCCCCOC3OC(CC)C(C)C(C)C3NC(C)=O)CC(=O)NCCCCCCOC3OC(CC)C(C)C(C)C3NC(C)=O)c2)C(NC(C)=O)C(C)C1C.CCC1OC(OCCCCCCNC(=O)CN(CC(=O)NCCCCCCOC2OC(CC)C(C)C(C)C2NC(C)=O)C(=O)c2cc(OCC(=O)OCc3ccccc3)cc(C(=O)N(CC(=O)NCCCCCCOC3OC(CC)C(C)C(C)C3NC(C)=O)CC(=O)NCCCCCCOC3OC(CC)C(C)C(C)C3NC(C)=O)c2)C(NC(C)=O)C(C)C1C.CCC1OC(OCCCCCCNC(=O)OCc2ccccc2)C(NC(C)=O)C(C)C1C.[2H][2H].[2H][2H].[2H][2H].[2H][2H]