CID 102404234

C218H156O19 — CID 102404234

IUPAC—
SMILESCCCCCCCCCCCCCCCCOc1cc(COC(=O)C2(C(=O)OCC(=O)OCc3cc(COC(=O)COC(=O)C4(C(=O)OCc5cc(OCCCCCCCCCCCCCCCC)cc(OCCCCCCCCCCCCCCCC)c5)C56c7c8c9c%10c%11c%12c(c%13c%14c5c5c7c7c%15c8c8c9c9c%11c%11c%16c%12c%12c%13c%13c%14c%14c5c5c7c7c%15c%15c8c8c9c%11c9c%11c%16c%12c%12c%13c%13c%14c5c5c7c7c%15c8c9c8c%11c%12c%13c5c78)C%1046)cc(OCC(=O)O)c3)C34c5c6c7c8c9c%10c(c%11c%12c3c3c5c5c%13c6c6c7c7c9c9c%14c%10c%10c%11c%11c%12c%12c3c3c5c5c%13c%13c6c6c7c9c7c9c%14c%10c%10c%11c%11c%12c3c3c5c5c%13c6c7c6c9c%10c%11c3c56)C824)cc(OCCCCCCCCCCCCCCCC)c1
InChIInChI=1S/C218H156O19/c1-5-9-13-17-21-25-29-33-37-41-45-49-53-57-61-227-86-68-83(69-87(72-86)228-62-58-54-50-46-42-38-34-30-26-22-18-14-10-6-2)76-234-209(223)217(213-201-185-169-149-129-113-97-93-94-99-107-105(97)121-137-123(107)143-131-115(99)116-100(94)108-106-98(93)114(113)130-142-122(106)138-124(108)144-132(116)152-151(131)171-159(143)179-165(137)177(157(169)141(121)129)193(201)195(179)203-187(171)188-172(152)160(144)180-166(138)178-158(142)170(150(130)149)186(185)202(213)194(178)196(180)204(188)214(203,213)217)211(225)236-79-91(221)232-74-81-65-82(67-85(66-81)231-78-90(219)220)75-233-92(222)80-237-212(226)218(210(224)235-77-84-70-88(229-63-59-55-51-47-43-39-35-31-27-23-19-15-11-7-3)73-89(71-84)230-64-60-56-52-48-44-40-36-32-28-24-20-16-12-8-4)215-205-189-173-153-133-117-101-95-96-103-111-109(101)125-139-127(111)147-135-119(103)120-104(96)112-110-102(95)118(117)134-146-126(110)140-128(112)148-136(120)156-155(135)175-163(147)183-167(139)181(161(173)145(125)133)197(205)199(183)207-191(175)192-176(156)164(148)184-168(140)182-162(146)174(154(134)153)190(189)206(215)198(182)200(184)208(192)216(207,215)218/h65-73H,5-64,74-80H2,1-4H3,(H,219,220)
InChIKeyUAJNTOVESWOJMT-UHFFFAOYSA-N
MW3079.63 g/mol
LogP57.87
Rot. Bonds83

About CID 102404234

CID 102404234 (PubChem CID 102404234) has the molecular formula C218H156O19 and a molecular weight of 3079.63 g/mol.

Molecular Properties

Compound NameCID 102404234
PubChem CID102404234
Molecular FormulaC218H156O19
Molecular Weight3079.63 g/mol
Exact Mass3077.12
IUPAC Name—
SMILESCCCCCCCCCCCCCCCCOc1cc(COC(=O)C2(C(=O)OCC(=O)OCc3cc(COC(=O)COC(=O)C4(C(=O)OCc5cc(OCCCCCCCCCCCCCCCC)cc(OCCCCCCCCCCCCCCCC)c5)C56c7c8c9c%10c%11c%12c(c%13c%14c5c5c7c7c%15c8c8c9c9c%11c%11c%16c%12c%12c%13c%13c%14c%14c5c5c7c7c%15c%15c8c8c9c%11c9c%11c%16c%12c%12c%13c%13c%14c5c5c7c7c%15c8c9c8c%11c%12c%13c5c78)C%1046)cc(OCC(=O)O)c3)C34c5c6c7c8c9c%10c(c%11c%12c3c3c5c5c%13c6c6c7c7c9c9c%14c%10c%10c%11c%11c%12c%12c3c3c5c5c%13c%13c6c6c7c9c7c9c%14c%10c%10c%11c%11c%12c3c3c5c5c%13c6c7c6c9c%10c%11c3c56)C824)cc(OCCCCCCCCCCCCCCCC)c1
InChIInChI=1S/C218H156O19/c1-5-9-13-17-21-25-29-33-37-41-45-49-53-57-61-227-86-68-83(69-87(72-86)228-62-58-54-50-46-42-38-34-30-26-22-18-14-10-6-2)76-234-209(223)217(213-201-185-169-149-129-113-97-93-94-99-107-105(97)121-137-123(107)143-131-115(99)116-100(94)108-106-98(93)114(113)130-142-122(106)138-124(108)144-132(116)152-151(131)171-159(143)179-165(137)177(157(169)141(121)129)193(201)195(179)203-187(171)188-172(152)160(144)180-166(138)178-158(142)170(150(130)149)186(185)202(213)194(178)196(180)204(188)214(203,213)217)211(225)236-79-91(221)232-74-81-65-82(67-85(66-81)231-78-90(219)220)75-233-92(222)80-237-212(226)218(210(224)235-77-84-70-88(229-63-59-55-51-47-43-39-35-31-27-23-19-15-11-7-3)73-89(71-84)230-64-60-56-52-48-44-40-36-32-28-24-20-16-12-8-4)215-205-189-173-153-133-117-101-95-96-103-111-109(101)125-139-127(111)147-135-119(103)120-104(96)112-110-102(95)118(117)134-146-126(110)140-128(112)148-136(120)156-155(135)175-163(147)183-167(139)181(161(173)145(125)133)197(205)199(183)207-191(175)192-176(156)164(148)184-168(140)182-162(146)174(154(134)153)190(189)206(215)198(182)200(184)208(192)216(207,215)218/h65-73H,5-64,74-80H2,1-4H3,(H,219,220)
InChIKeyUAJNTOVESWOJMT-UHFFFAOYSA-N
XLogP57.87
TPSA241.25 Ų
H-Bond Donors1
H-Bond Acceptors18
Rotatable Bonds83
Heavy Atoms237
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003079.63
LogP ≤ 557.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1018

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Related Compounds

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(3-dodecoxy-5-octadecoxyphenyl)methyl 4-bromobutanoate
CID 166142824
2-(4-docosoxyphenoxy)acetic acid
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[3,5-bis[(9Z,12Z)-octadeca-9,12-dienoxy]phenyl]methyl 2-(methylamino)acetate
CID 144696181
2-(3-ethenyl-5-octoxyphenoxy)acetic acid
CID 101382750
bis[(3,5-didodecoxyphenyl)methyl] 69,71-bis[2-[4-(dimethylamino)phenyl]ethynyl]-4,65-dioxo-3,66-dioxapentatriacontacyclo[66.2.2.29,11.05,30.06,30.06,44.07,27.08,45.010,47.012,49.013,51.014,18.016,25.017,22.019,52.020,54.021,57.023,58.024,28.029,59.031,60.032,43.033,62.034,42.035,39.036,63.036,64.037,53.038,50.040,48.041,46.055,63.056,61.015,73.026,74]tetraheptaconta-1(70),7(27),8,10(47),11,13(51),14,16,18,20,22,24(28),25,29(59),31(60),32(43),33(62),34(42),35(39),37,40(48),41(46),44,49,52,54,56(61),57,68,71,73-hentriacontaene-5,64-dicarboxylate
CID 44606374
(3,5-didodecoxyphenyl)methyl 3,5-dimethylbenzoate
CID 59372710
[3-(hydroxymethyl)-5-tetradecoxyphenyl]methanol
CID 67507886
1-[3-(hydroxymethyl)-5-octoxyphenoxy]heptan-2-one
CID 59029684
CID 73333949
CID 73333949
4-[3-[[2-(methylamino)acetyl]oxymethyl]-5-[4-[(9Z,12Z)-octadeca-9,12-dienoyl]oxybutoxy]phenoxy]butyl (9Z,12Z)-octadeca-9,12-dienoate
CID 146359707
(3,5-dipentoxyphenyl)methanol
CID 121005447

Frequently Asked Questions

What is the IUPAC name of CID 102404234?
The IUPAC name of CID 102404234 (CID 102404234) is not available.
What is the SMILES notation for CID 102404234?
The canonical SMILES for CID 102404234 is CCCCCCCCCCCCCCCCOc1cc(COC(=O)C2(C(=O)OCC(=O)OCc3cc(COC(=O)COC(=O)C4(C(=O)OCc5cc(OCCCCCCCCCCCCCCCC)cc(OCCCCCCCCCCCCCCCC)c5)C56c7c8c9c%10c%11c%12c(c%13c%14c5c5c7c7c%15c8c8c9c9c%11c%11c%16c%12c%12c%13c%13c%14c%14c5c5c7c7c%15c%15c8c8c9c%11c9c%11c%16c%12c%12c%13c%13c%14c5c5c7c7c%15c8c9c8c%11c%12c%13c5c78)C%1046)cc(OCC(=O)O)c3)C34c5c6c7c8c9c%10c(c%11c%12c3c3c5c5c%13c6c6c7c7c9c9c%14c%10c%10c%11c%11c%12c%12c3c3c5c5c%13c%13c6c6c7c9c7c9c%14c%10c%10c%11c%11c%12c3c3c5c5c%13c6c7c6c9c%10c%11c3c56)C824)cc(OCCCCCCCCCCCCCCCC)c1.
What is the InChIKey of CID 102404234?
The InChIKey is UAJNTOVESWOJMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C218H156O19/c1-5-9-13-17-21-25-29-33-37-41-45-49-53-57-61-227-86-68-83(69-87(72-86)228-62-58-54-50-46-42-38-34-30-26-22-18-14-10-6-2)76-234-209(223)217(213-201-185-169-149-129-113-97-93-94-99-107-105(97)121-137-123(107)143-131-115(99)116-100(94)108-106-98(93)114(113)130-142-122(106)138-124(108)144-132(116)152-151(131)171-159(143)179-165(137)177(157(169)141(121)129)193(201)195(179)203-187(171)188-172(152)160(144)180-166(138)178-158(142)170(150(130)149)186(185)202(213)194(178)196(180)204(188)214(203,213)217)211(225)236-79-91(221)232-74-81-65-82(67-85(66-81)231-78-90(219)220)75-233-92(222)80-237-212(226)218(210(224)235-77-84-70-88(229-63-59-55-51-47-43-39-35-31-27-23-19-15-11-7-3)73-89(71-84)230-64-60-56-52-48-44-40-36-32-28-24-20-16-12-8-4)215-205-189-173-153-133-117-101-95-96-103-111-109(101)125-139-127(111)147-135-119(103)120-104(96)112-110-102(95)118(117)134-146-126(110)140-128(112)148-136(120)156-155(135)175-163(147)183-167(139)181(161(173)145(125)133)197(205)199(183)207-191(175)192-176(156)164(148)184-168(140)182-162(146)174(154(134)153)190(189)206(215)198(182)200(184)208(192)216(207,215)218/h65-73H,5-64,74-80H2,1-4H3,(H,219,220).
What are the key properties of CID 102404234?
CID 102404234 has a molecular weight of 3079.63 g/mol, XLogP of 57.87, 83 rotatable bonds, 1 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for CID 102404234 is sourced from PubChem (CID 102404234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).