CID 161395866

C154H289B4N19O33P- — CID 161395866

IUPAC—

SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC.CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOP(=O)([O-])OCCCCCCNC(=O)[C@H](CCCCN(Cc1cn(CCOCCOC2OC(CO)C(O)C(O)C2NC(C)=O)nn1)Cc1cn(CCOCCOC2OC(CO)C(O)C(O)C2NC(C)=O)nn1)N(Cc1cn(CCOCCOC2OC(CO)C(O)C(O)C2NC(C)=O)nn1)Cc1cn(CCOCCOC2OC(CO)C(O)C(O)C2NC(C)=O)nn1.[B]B([B])[B]

InChIInChI=1S/C113H206N19O33P.C41H84.B4/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-41-42-44-49-58-160-166(150,151)161-59-50-45-43-47-52-114-109(149)92(128(74-90-78-131(125-121-90)56-62-154-66-70-158-112-99(117-86(4)139)107(147)103(143)95(82-135)164-112)75-91-79-132(126-122-91)57-63-155-67-71-159-113-100(118-87(5)140)108(148)104(144)96(83-136)165-113)51-46-48-53-127(72-88-76-129(123-119-88)54-60-152-64-68-156-110-97(115-84(2)137)105(145)101(141)93(80-133)162-110)73-89-77-130(124-120-89)55-61-153-65-69-157-111-98(116-85(3)138)106(146)102(142)94(81-134)163-111;1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;1-4(2)3/h76-79,92-108,110-113,133-136,141-148H,6-75,80-83H2,1-5H3,(H,114,149)(H,115,137)(H,116,138)(H,117,139)(H,118,140)(H,150,151);3-41H2,1-2H3;/p-1/t92-,93?,94?,95?,96?,97?,98?,99?,100?,101?,102?,103?,104?,105?,106?,107?,108?,110?,111?,112?,113?;;/m0../s1

InChIKeyRTCGQMLRKFNPKS-DABQKOOPSA-M

MW3009.33 g/mol

LogP20.33

Rot. Bonds138

About CID 161395866

CID 161395866 (PubChem CID 161395866) has the molecular formula C154H289B4N19O33P- and a molecular weight of 3009.33 g/mol.

Molecular Properties

Compound Name	CID 161395866
PubChem CID	161395866
Molecular Formula	C154H289B4N19O33P-
Molecular Weight	3009.33 g/mol
Exact Mass	3008.16
IUPAC Name	—
SMILES	CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC.CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOP(=O)([O-])OCCCCCCNC(=O)[C@H](CCCCN(Cc1cn(CCOCCOC2OC(CO)C(O)C(O)C2NC(C)=O)nn1)Cc1cn(CCOCCOC2OC(CO)C(O)C(O)C2NC(C)=O)nn1)N(Cc1cn(CCOCCOC2OC(CO)C(O)C(O)C2NC(C)=O)nn1)Cc1cn(CCOCCOC2OC(CO)C(O)C(O)C2NC(C)=O)nn1.[B]B([B])[B]
InChI	InChI=1S/C113H206N19O33P.C41H84.B4/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-41-42-44-49-58-160-166(150,151)161-59-50-45-43-47-52-114-109(149)92(128(74-90-78-131(125-121-90)56-62-154-66-70-158-112-99(117-86(4)139)107(147)103(143)95(82-135)164-112)75-91-79-132(126-122-91)57-63-155-67-71-159-113-100(118-87(5)140)108(148)104(144)96(83-136)165-113)51-46-48-53-127(72-88-76-129(123-119-88)54-60-152-64-68-156-110-97(115-84(2)137)105(145)101(141)93(80-133)162-110)73-89-77-130(124-120-89)55-61-153-65-69-157-111-98(116-85(3)138)106(146)102(142)94(81-134)163-111;1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;1-4(2)3/h76-79,92-108,110-113,133-136,141-148H,6-75,80-83H2,1-5H3,(H,114,149)(H,115,137)(H,116,138)(H,117,139)(H,118,140)(H,150,151);3-41H2,1-2H3;/p-1/t92-,93?,94?,95?,96?,97?,98?,99?,100?,101?,102?,103?,104?,105?,106?,107?,108?,110?,111?,112?,113?;;/m0../s1
InChIKey	RTCGQMLRKFNPKS-DABQKOOPSA-M
XLogP	20.33
TPSA	686.93 Å²
H-Bond Donors	17
H-Bond Acceptors	47
Rotatable Bonds	138
Heavy Atoms	211
Complexity	—

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	3009.33
LogP ≤ 5	20.33
H-Bond Donors ≤ 5	17
H-Bond Acceptors ≤ 10	47

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of CID 161395866?

The IUPAC name of CID 161395866 (CID 161395866) is not available.

What is the SMILES notation for CID 161395866?

The canonical SMILES for CID 161395866 is CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC.CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOP(=O)([O-])OCCCCCCNC(=O)[C@H](CCCCN(Cc1cn(CCOCCOC2OC(CO)C(O)C(O)C2NC(C)=O)nn1)Cc1cn(CCOCCOC2OC(CO)C(O)C(O)C2NC(C)=O)nn1)N(Cc1cn(CCOCCOC2OC(CO)C(O)C(O)C2NC(C)=O)nn1)Cc1cn(CCOCCOC2OC(CO)C(O)C(O)C2NC(C)=O)nn1.[B]B([B])[B].

What is the InChIKey of CID 161395866?

The InChIKey is RTCGQMLRKFNPKS-DABQKOOPSA-M. The full InChI is InChI=1S/C113H206N19O33P.C41H84.B4/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-41-42-44-49-58-160-166(150,151)161-59-50-45-43-47-52-114-109(149)92(128(74-90-78-131(125-121-90)56-62-154-66-70-158-112-99(117-86(4)139)107(147)103(143)95(82-135)164-112)75-91-79-132(126-122-91)57-63-155-67-71-159-113-100(118-87(5)140)108(148)104(144)96(83-136)165-113)51-46-48-53-127(72-88-76-129(123-119-88)54-60-152-64-68-156-110-97(115-84(2)137)105(145)101(141)93(80-133)162-110)73-89-77-130(124-120-89)55-61-153-65-69-157-111-98(116-85(3)138)106(146)102(142)94(81-134)163-111;1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;1-4(2)3/h76-79,92-108,110-113,133-136,141-148H,6-75,80-83H2,1-5H3,(H,114,149)(H,115,137)(H,116,138)(H,117,139)(H,118,140)(H,150,151);3-41H2,1-2H3;/p-1/t92-,93?,94?,95?,96?,97?,98?,99?,100?,101?,102?,103?,104?,105?,106?,107?,108?,110?,111?,112?,113?;;/m0../s1.

What are the key properties of CID 161395866?

CID 161395866 has a molecular weight of 3009.33 g/mol, XLogP of 20.33, 138 rotatable bonds, 17 hydrogen bond donors, and 47 hydrogen bond acceptors.

Where does this data come from?

All data for CID 161395866 is sourced from PubChem (CID 161395866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).