CID 165036985

C218H348B44N12O69P16S4 — CID 165036985

About CID 165036985

CID 165036985 (PubChem CID 165036985) has the molecular formula C218H348B44N12O69P16S4 and a molecular weight of 5340.78 g/mol.

Molecular Properties

• Compound Name: CID 165036985
• PubChem CID: 165036985
• Molecular Formula: C218H348B44N12O69P16S4
• Molecular Weight: 5340.78 g/mol
• Exact Mass: 5346.29
• IUPAC Name: —
• SMILES: [B]B=S(=B[B])(CC(=O)C(CCC(=O)NCCOCCOCC(=O)NC(CCC(=O)CC(CCCCP([B])C)C(=O)CP([B])C)C(=O)CC(CCC(=O)CP([B])C)C(=O)CP([B])C)CC(=O)CCC(CCC(=O)COCCC(=O)C(C(=O)CCOCC(=O)CCC(CCC(=O)CC(CCC(=O)NCCOCCOCC(=O)NC(CCC(=O)CC(CCCCP([B])C)C(=O)CP([B])C)C(=O)CC(CCC(=O)CP([B])C)C(=O)CP([B])C)C(=O)CS(=B[B])(=B[B])B([B])[B])C(=O)NCCOCCO)(C(=O)CCOCC(=O)CCC(CCC(=O)CC(CCC(=O)NCCOCCOCC(=O)NC(CCC(=O)CC(CCCCP([B])C)C(=O)CP([B])C)C(=O)CC(CCC(=O)CP([B])C)C(=O)CP([B])C)C(=O)CS(=B[B])(=B[B])B([B])[B])C(=O)NCCOCCO)C(=O)CCOCC(=O)CCC(CCC(=O)CC(CCC(=O)NCCOCCOCC(=O)NC(CCC(=O)CC(CCC(=O)CP([B])C)C(=O)CP([B])C)C(=O)CC(CCC(=O)CP([B])C)C(=O)CP([B])C)C(=O)CS(=B[B])(=B[B])B([B])[B])C(=O)NCCOCCOC)C(=O)NCCOCCO)B([B])[B]
• InChI: InChI=1S/C218H348B44N12O69P16S4/c1-327-99-100-331-95-80-270-217(326)152(30-47-168(281)119-160(201(310)148-363(257-225,258-226)262(233)234)43-68-209(318)266-76-91-335-104-108-343-131-213(322)274-185(189(298)123-164(197(306)144-359(17)250)39-56-181(294)136-351(9)242)64-60-172(285)115-156(193(302)140-355(13)246)35-52-177(290)132-347(5)238)34-51-176(289)127-339-87-72-205(314)218(202(311)69-84-336-124-173(286)48-31-149(214(323)267-77-92-328-96-81-275)27-44-165(278)116-157(198(307)145-360(251-219,252-220)259(227)228)40-65-206(315)263-73-88-332-101-105-340-128-210(319)271-182(186(295)120-161(194(303)141-356(14)247)36-53-178(291)133-348(6)239)61-57-169(282)112-153(190(299)137-352(10)243)24-18-21-109-344(2)235,203(312)70-85-337-125-174(287)49-32-150(215(324)268-78-93-329-97-82-276)28-45-166(279)117-158(199(308)146-361(253-221,254-222)260(229)230)41-66-207(316)264-74-89-333-102-106-341-129-211(320)272-183(187(296)121-162(195(304)142-357(15)248)37-54-179(292)134-349(7)240)62-58-170(283)113-154(191(300)138-353(11)244)25-19-22-110-345(3)236)204(313)71-86-338-126-175(288)50-33-151(216(325)269-79-94-330-98-83-277)29-46-167(280)118-159(200(309)147-362(255-223,256-224)261(231)232)42-67-208(317)265-75-90-334-103-107-342-130-212(321)273-184(188(297)122-163(196(305)143-358(16)249)38-55-180(293)135-350(8)241)63-59-171(284)114-155(192(301)139-354(12)245)26-20-23-111-346(4)237/h149-164,182-185,275-277H,18-148H2,1-17H3,(H,263,315)(H,264,316)(H,265,317)(H,266,318)(H,267,323)(H,268,324)(H,269,325)(H,270,326)(H,271,319)(H,272,320)(H,273,321)(H,274,322)
• InChIKey: KPYDNXPGFZIYIV-UHFFFAOYSA-N
• XLogP: 3.03
• TPSA: 1198.39 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 69
• Rotatable Bonds: 241
• Heavy Atoms: 363
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	5340.78
LogP ≤ 5	3.03
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	69

Frequently Asked Questions

What is the IUPAC name of CID 165036985?

The IUPAC name of CID 165036985 (CID 165036985) is not available.

What is the SMILES notation for CID 165036985?

The canonical SMILES for CID 165036985 is [B]B=S(=B[B])(CC(=O)C(CCC(=O)NCCOCCOCC(=O)NC(CCC(=O)CC(CCCCP([B])C)C(=O)CP([B])C)C(=O)CC(CCC(=O)CP([B])C)C(=O)CP([B])C)CC(=O)CCC(CCC(=O)COCCC(=O)C(C(=O)CCOCC(=O)CCC(CCC(=O)CC(CCC(=O)NCCOCCOCC(=O)NC(CCC(=O)CC(CCCCP([B])C)C(=O)CP([B])C)C(=O)CC(CCC(=O)CP([B])C)C(=O)CP([B])C)C(=O)CS(=B[B])(=B[B])B([B])[B])C(=O)NCCOCCO)(C(=O)CCOCC(=O)CCC(CCC(=O)CC(CCC(=O)NCCOCCOCC(=O)NC(CCC(=O)CC(CCCCP([B])C)C(=O)CP([B])C)C(=O)CC(CCC(=O)CP([B])C)C(=O)CP([B])C)C(=O)CS(=B[B])(=B[B])B([B])[B])C(=O)NCCOCCO)C(=O)CCOCC(=O)CCC(CCC(=O)CC(CCC(=O)NCCOCCOCC(=O)NC(CCC(=O)CC(CCC(=O)CP([B])C)C(=O)CP([B])C)C(=O)CC(CCC(=O)CP([B])C)C(=O)CP([B])C)C(=O)CS(=B[B])(=B[B])B([B])[B])C(=O)NCCOCCOC)C(=O)NCCOCCO)B([B])[B].

What is the InChIKey of CID 165036985?

The InChIKey is KPYDNXPGFZIYIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C218H348B44N12O69P16S4/c1-327-99-100-331-95-80-270-217(326)152(30-47-168(281)119-160(201(310)148-363(257-225,258-226)262(233)234)43-68-209(318)266-76-91-335-104-108-343-131-213(322)274-185(189(298)123-164(197(306)144-359(17)250)39-56-181(294)136-351(9)242)64-60-172(285)115-156(193(302)140-355(13)246)35-52-177(290)132-347(5)238)34-51-176(289)127-339-87-72-205(314)218(202(311)69-84-336-124-173(286)48-31-149(214(323)267-77-92-328-96-81-275)27-44-165(278)116-157(198(307)145-360(251-219,252-220)259(227)228)40-65-206(315)263-73-88-332-101-105-340-128-210(319)271-182(186(295)120-161(194(303)141-356(14)247)36-53-178(291)133-348(6)239)61-57-169(282)112-153(190(299)137-352(10)243)24-18-21-109-344(2)235,203(312)70-85-337-125-174(287)49-32-150(215(324)268-78-93-329-97-82-276)28-45-166(279)117-158(199(308)146-361(253-221,254-222)260(229)230)41-66-207(316)264-74-89-333-102-106-341-129-211(320)272-183(187(296)121-162(195(304)142-357(15)248)37-54-179(292)134-349(7)240)62-58-170(283)113-154(191(300)138-353(11)244)25-19-22-110-345(3)236)204(313)71-86-338-126-175(288)50-33-151(216(325)269-79-94-330-98-83-277)29-46-167(280)118-159(200(309)147-362(255-223,256-224)261(231)232)42-67-208(317)265-75-90-334-103-107-342-130-212(321)273-184(188(297)122-163(196(305)143-358(16)249)38-55-180(293)135-350(8)241)63-59-171(284)114-155(192(301)139-354(12)245)26-20-23-111-346(4)237/h149-164,182-185,275-277H,18-148H2,1-17H3,(H,263,315)(H,264,316)(H,265,317)(H,266,318)(H,267,323)(H,268,324)(H,269,325)(H,270,326)(H,271,319)(H,272,320)(H,273,321)(H,274,322).

What are the key properties of CID 165036985?

CID 165036985 has a molecular weight of 5340.78 g/mol, XLogP of 3.03, 241 rotatable bonds, 15 hydrogen bond donors, and 69 hydrogen bond acceptors.

Where does this data come from?

All data for CID 165036985 is sourced from PubChem (CID 165036985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).