CID 71460274

C164H258O68S2 — CID 71460274

IUPAC—
SMILESC=CC[C@H](C)[C@H](C)C[C@@H](O)[C@H](O)[C@@H]1CC[C@@]2(C)O[C@@]3(C)C[C@@]4(C)O[C@H]5/C=C\C[C@H]6O[C@H]7C[C@H]8O[C@H]9C[C@@]%10(C)O[C@@](C)([C@@H]%11CC[C@H]%12O[C@@]%13(C)C[C@H]%14O[C@@]%15(C)C[C@H]%16O[C@@]%17(C)C[C@@H](O)[C@H]([C@@H]%18O[C@H]%19[C@H](O)[C@@H](O)[C@H](C[C@H](O)C[C@@H](O)[C@@H]%20O[C@H]%21[C@H](O)[C@@H](O)[C@H]([C@@H]%22O[C@@H]%23[C@H](O)[C@H]%24O[C@H]%25C[C@H]%26O[C@@H](C[C@H](O)[C@@H](O)[C@H]%27O[C@H]%28[C@H](O)[C@H]%29O[C@H]%30C[C@H]%31O[C@H]%32[C@@H](O)[C@@H](O)[C@H]([C@H](C)[C@H](O)[C@H](C)CC[C@H](OS(=O)(=O)O)[C@H](O)[C@H](C)C[C@@H](O)C(=C)/C(C)=C/CO)O[C@@H]%32[C@H](O)C[C@]%31(C)O[C@@H]%30C[C@]%29(C)O[C@@H]%28C[C@H]%27O)[C@H](OS(=O)(=O)O)[C@H](O)[C@@H]%26O[C@@H]%25C[C@@H]%24O[C@H]%23[C@H](O)[C@H]%22O)O[C@H]%21C[C@H]%20O)O[C@H]%19C[C@H]%18O)O[C@@H]%17[C@H](O)[C@]%16(C)O[C@@H]%15CC[C@]%14(C)O[C@@H]%13C[C@@H]%12O%11)[C@H](O)C[C@@H]%10O[C@]9(C)CC[C@]8(C)O[C@]7(C)C[C@@H]6O[C@@H]5C[C@@H]4O[C@@H]3C[C@@H]2O1
InChIInChI=1S/C164H258O68S2/c1-24-26-65(2)68(5)41-74(168)117(179)85-33-36-152(11)106(203-85)55-109-162(21,231-152)64-161(20)105(210-109)51-89-83(220-161)28-25-27-82-99(199-89)59-157(16)108(202-82)56-107-153(12,230-157)39-38-151(10)112(211-107)61-158(17)111(224-151)54-101(176)163(22,232-158)103-32-31-84-90(204-103)53-110-156(15,219-84)62-113-150(9,223-110)37-34-102-155(14,225-113)63-114-164(23,227-102)147(192)149-159(18,226-114)58-81(175)134(218-149)133-79(173)47-93-136(216-133)120(182)119(181)92(200-93)44-72(166)43-76(170)131-77(171)46-94-137(214-131)122(184)124(186)143(207-94)145-126(188)125(187)144-146(217-145)128(190)139-97(208-144)50-88-87(206-139)49-96-138(205-88)127(189)141(229-234(196,197)198)95(201-96)45-75(169)118(180)132-78(172)48-98-140(215-132)129(191)148-160(19,221-98)60-100-91(209-148)52-104-154(13,222-100)57-80(174)135-142(212-104)123(185)121(183)130(213-135)71(8)115(177)67(4)29-30-86(228-233(193,194)195)116(178)69(6)42-73(167)70(7)66(3)35-40-165/h24-25,28,35,65,67-69,71-149,165-192H,1,7,26-27,29-34,36-64H2,2-6,8-23H3,(H,193,194,195)(H,196,197,198)/b28-25-,66-35+/t65-,67+,68+,69+,71+,72+,73+,74+,75-,76+,77+,78+,79+,80+,81+,82+,83-,84+,85-,86-,87-,88+,89+,90-,91-,92-,93-,94-,95-,96+,97-,98+,99-,100+,101+,102+,103-,104+,105-,106-,107+,108-,109+,110+,111-,112-,113+,114+,115+,116+,117-,118+,119-,120+,121+,122+,123-,124+,125+,126+,127+,128+,129-,130-,131-,132-,133+,134+,135+,136+,137+,138+,139-,140+,141-,142-,143+,144-,145+,146+,147-,148+,149+,150-,151+,152+,153-,154-,155-,156-,157+,158+,159-,160-,161+,162-,163+,164+/m0/s1
InChIKeyBPCIZZSVZMIAJP-PTJODLDISA-N
MW3381.93 g/mol
LogP-1.02
Rot. Bonds36

About CID 71460274

CID 71460274 (PubChem CID 71460274) has the molecular formula C164H258O68S2 and a molecular weight of 3381.93 g/mol.

Molecular Properties

Compound NameCID 71460274
PubChem CID71460274
Molecular FormulaC164H258O68S2
Molecular Weight3381.93 g/mol
Exact Mass3379.62
IUPAC Name—
SMILESC=CC[C@H](C)[C@H](C)C[C@@H](O)[C@H](O)[C@@H]1CC[C@@]2(C)O[C@@]3(C)C[C@@]4(C)O[C@H]5/C=C\C[C@H]6O[C@H]7C[C@H]8O[C@H]9C[C@@]%10(C)O[C@@](C)([C@@H]%11CC[C@H]%12O[C@@]%13(C)C[C@H]%14O[C@@]%15(C)C[C@H]%16O[C@@]%17(C)C[C@@H](O)[C@H]([C@@H]%18O[C@H]%19[C@H](O)[C@@H](O)[C@H](C[C@H](O)C[C@@H](O)[C@@H]%20O[C@H]%21[C@H](O)[C@@H](O)[C@H]([C@@H]%22O[C@@H]%23[C@H](O)[C@H]%24O[C@H]%25C[C@H]%26O[C@@H](C[C@H](O)[C@@H](O)[C@H]%27O[C@H]%28[C@H](O)[C@H]%29O[C@H]%30C[C@H]%31O[C@H]%32[C@@H](O)[C@@H](O)[C@H]([C@H](C)[C@H](O)[C@H](C)CC[C@H](OS(=O)(=O)O)[C@H](O)[C@H](C)C[C@@H](O)C(=C)/C(C)=C/CO)O[C@@H]%32[C@H](O)C[C@]%31(C)O[C@@H]%30C[C@]%29(C)O[C@@H]%28C[C@H]%27O)[C@H](OS(=O)(=O)O)[C@H](O)[C@@H]%26O[C@@H]%25C[C@@H]%24O[C@H]%23[C@H](O)[C@H]%22O)O[C@H]%21C[C@H]%20O)O[C@H]%19C[C@H]%18O)O[C@@H]%17[C@H](O)[C@]%16(C)O[C@@H]%15CC[C@]%14(C)O[C@@H]%13C[C@@H]%12O%11)[C@H](O)C[C@@H]%10O[C@]9(C)CC[C@]8(C)O[C@]7(C)C[C@@H]6O[C@@H]5C[C@@H]4O[C@@H]3C[C@@H]2O1
InChIInChI=1S/C164H258O68S2/c1-24-26-65(2)68(5)41-74(168)117(179)85-33-36-152(11)106(203-85)55-109-162(21,231-152)64-161(20)105(210-109)51-89-83(220-161)28-25-27-82-99(199-89)59-157(16)108(202-82)56-107-153(12,230-157)39-38-151(10)112(211-107)61-158(17)111(224-151)54-101(176)163(22,232-158)103-32-31-84-90(204-103)53-110-156(15,219-84)62-113-150(9,223-110)37-34-102-155(14,225-113)63-114-164(23,227-102)147(192)149-159(18,226-114)58-81(175)134(218-149)133-79(173)47-93-136(216-133)120(182)119(181)92(200-93)44-72(166)43-76(170)131-77(171)46-94-137(214-131)122(184)124(186)143(207-94)145-126(188)125(187)144-146(217-145)128(190)139-97(208-144)50-88-87(206-139)49-96-138(205-88)127(189)141(229-234(196,197)198)95(201-96)45-75(169)118(180)132-78(172)48-98-140(215-132)129(191)148-160(19,221-98)60-100-91(209-148)52-104-154(13,222-100)57-80(174)135-142(212-104)123(185)121(183)130(213-135)71(8)115(177)67(4)29-30-86(228-233(193,194)195)116(178)69(6)42-73(167)70(7)66(3)35-40-165/h24-25,28,35,65,67-69,71-149,165-192H,1,7,26-27,29-34,36-64H2,2-6,8-23H3,(H,193,194,195)(H,196,197,198)/b28-25-,66-35+/t65-,67+,68+,69+,71+,72+,73+,74+,75-,76+,77+,78+,79+,80+,81+,82+,83-,84+,85-,86-,87-,88+,89+,90-,91-,92-,93-,94-,95-,96+,97-,98+,99-,100+,101+,102+,103-,104+,105-,106-,107+,108-,109+,110+,111-,112-,113+,114+,115+,116+,117-,118+,119-,120+,121+,122+,123-,124+,125+,126+,127+,128+,129-,130-,131-,132-,133+,134+,135+,136+,137+,138+,139-,140+,141-,142-,143+,144-,145+,146+,147-,148+,149+,150-,151+,152+,153-,154-,155-,156-,157+,158+,159-,160-,161+,162-,163+,164+/m0/s1
InChIKeyBPCIZZSVZMIAJP-PTJODLDISA-N
XLogP-1.02
TPSA989.00 Ų
H-Bond Donors30
H-Bond Acceptors66
Rotatable Bonds36
Heavy Atoms234
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003381.93
LogP ≤ 5-1.02
H-Bond Donors ≤ 530
H-Bond Acceptors ≤ 1066

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Frequently Asked Questions

What is the IUPAC name of CID 71460274?
The IUPAC name of CID 71460274 (CID 71460274) is not available.
What is the SMILES notation for CID 71460274?
The canonical SMILES for CID 71460274 is C=CC[C@H](C)[C@H](C)C[C@@H](O)[C@H](O)[C@@H]1CC[C@@]2(C)O[C@@]3(C)C[C@@]4(C)O[C@H]5/C=C\C[C@H]6O[C@H]7C[C@H]8O[C@H]9C[C@@]%10(C)O[C@@](C)([C@@H]%11CC[C@H]%12O[C@@]%13(C)C[C@H]%14O[C@@]%15(C)C[C@H]%16O[C@@]%17(C)C[C@@H](O)[C@H]([C@@H]%18O[C@H]%19[C@H](O)[C@@H](O)[C@H](C[C@H](O)C[C@@H](O)[C@@H]%20O[C@H]%21[C@H](O)[C@@H](O)[C@H]([C@@H]%22O[C@@H]%23[C@H](O)[C@H]%24O[C@H]%25C[C@H]%26O[C@@H](C[C@H](O)[C@@H](O)[C@H]%27O[C@H]%28[C@H](O)[C@H]%29O[C@H]%30C[C@H]%31O[C@H]%32[C@@H](O)[C@@H](O)[C@H]([C@H](C)[C@H](O)[C@H](C)CC[C@H](OS(=O)(=O)O)[C@H](O)[C@H](C)C[C@@H](O)C(=C)/C(C)=C/CO)O[C@@H]%32[C@H](O)C[C@]%31(C)O[C@@H]%30C[C@]%29(C)O[C@@H]%28C[C@H]%27O)[C@H](OS(=O)(=O)O)[C@H](O)[C@@H]%26O[C@@H]%25C[C@@H]%24O[C@H]%23[C@H](O)[C@H]%22O)O[C@H]%21C[C@H]%20O)O[C@H]%19C[C@H]%18O)O[C@@H]%17[C@H](O)[C@]%16(C)O[C@@H]%15CC[C@]%14(C)O[C@@H]%13C[C@@H]%12O%11)[C@H](O)C[C@@H]%10O[C@]9(C)CC[C@]8(C)O[C@]7(C)C[C@@H]6O[C@@H]5C[C@@H]4O[C@@H]3C[C@@H]2O1.
What is the InChIKey of CID 71460274?
The InChIKey is BPCIZZSVZMIAJP-PTJODLDISA-N. The full InChI is InChI=1S/C164H258O68S2/c1-24-26-65(2)68(5)41-74(168)117(179)85-33-36-152(11)106(203-85)55-109-162(21,231-152)64-161(20)105(210-109)51-89-83(220-161)28-25-27-82-99(199-89)59-157(16)108(202-82)56-107-153(12,230-157)39-38-151(10)112(211-107)61-158(17)111(224-151)54-101(176)163(22,232-158)103-32-31-84-90(204-103)53-110-156(15,219-84)62-113-150(9,223-110)37-34-102-155(14,225-113)63-114-164(23,227-102)147(192)149-159(18,226-114)58-81(175)134(218-149)133-79(173)47-93-136(216-133)120(182)119(181)92(200-93)44-72(166)43-76(170)131-77(171)46-94-137(214-131)122(184)124(186)143(207-94)145-126(188)125(187)144-146(217-145)128(190)139-97(208-144)50-88-87(206-139)49-96-138(205-88)127(189)141(229-234(196,197)198)95(201-96)45-75(169)118(180)132-78(172)48-98-140(215-132)129(191)148-160(19,221-98)60-100-91(209-148)52-104-154(13,222-100)57-80(174)135-142(212-104)123(185)121(183)130(213-135)71(8)115(177)67(4)29-30-86(228-233(193,194)195)116(178)69(6)42-73(167)70(7)66(3)35-40-165/h24-25,28,35,65,67-69,71-149,165-192H,1,7,26-27,29-34,36-64H2,2-6,8-23H3,(H,193,194,195)(H,196,197,198)/b28-25-,66-35+/t65-,67+,68+,69+,71+,72+,73+,74+,75-,76+,77+,78+,79+,80+,81+,82+,83-,84+,85-,86-,87-,88+,89+,90-,91-,92-,93-,94-,95-,96+,97-,98+,99-,100+,101+,102+,103-,104+,105-,106-,107+,108-,109+,110+,111-,112-,113+,114+,115+,116+,117-,118+,119-,120+,121+,122+,123-,124+,125+,126+,127+,128+,129-,130-,131-,132-,133+,134+,135+,136+,137+,138+,139-,140+,141-,142-,143+,144-,145+,146+,147-,148+,149+,150-,151+,152+,153-,154-,155-,156-,157+,158+,159-,160-,161+,162-,163+,164+/m0/s1.
What are the key properties of CID 71460274?
CID 71460274 has a molecular weight of 3381.93 g/mol, XLogP of -1.02, 36 rotatable bonds, 30 hydrogen bond donors, and 66 hydrogen bond acceptors.
Where does this data come from?
All data for CID 71460274 is sourced from PubChem (CID 71460274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).