(5-methyl-2-propan-2-ylcyclohexyl) 1-[2-[[9,14,19,24,26,28,30,32,34-nonakis[2-[4-(5-methyl-2-propan-2-ylcyclohexyl)oxycarbonyltriazol-1-yl]ethoxy]-4-hexacyclo[21.2.2.23,6.28,11.213,16.218,21]pentatriaconta-1(25),3(35),4,6(34),8(33),9,11(32),13(31),14,16(30),18,20,23,26,28-pentadecaenyl]oxy]ethyl]triazole-4-carboxylate

C185H260N30O30 — CID 177404712

IUPAC(5-methyl-2-propan-2-ylcyclohexyl) 1-[2-[[9,14,19,24,26,28,30,32,34-nonakis[2-[4-(5-methyl-2-propan-2-ylcyclohexyl)oxycarbonyltriazol-1-yl]ethoxy]-4-hexacyclo[21.2.2.23,6.28,11.213,16.218,21]pentatriaconta-1(25),3(35),4,6(34),8(33),9,11(32),13(31),14,16(30),18,20,23,26,28-pentadecaenyl]oxy]ethyl]triazole-4-carboxylate
SMILESCC1CCC(C(C)C)C(OC(=O)c2cn(CCOc3cc4c(OCCn5cc(C(=O)OC6CC(C)CCC6C(C)C)nn5)cc3Cc3cc(OCCn5cc(C(=O)OC6CC(C)CCC6C(C)C)nn5)c(cc3OCCn3cc(C(=O)OC5CC(C)CCC5C(C)C)nn3)Cc3cc(OCCn5cc(C(=O)OC6CC(C)CCC6C(C)C)nn5)c(cc3OCCn3cc(C(=O)OC5CC(C)CCC5C(C)C)nn3)Cc3cc(OCCn5cc(C(=O)OC6CC(C)CCC6C(C)C)nn5)c(cc3OCCn3cc(C(=O)OC5CC(C)CCC5C(C)C)nn3)Cc3cc(OCCn5cc(C(=O)OC6CC(C)CCC6C(C)C)nn5)c(cc3OCCn3cc(C(=O)OC5CC(C)CCC5C(C)C)nn3)C4)nn2)C1
InChIInChI=1S/C185H260N30O30/c1-106(2)136-41-31-116(21)71-166(136)236-176(216)146-96-206(196-186-146)51-61-226-156-86-127-82-129-89-161(231-66-56-211-101-151(191-201-211)181(221)241-171-76-121(26)36-46-141(171)111(11)12)131(91-160(129)230-65-55-210-100-150(190-200-210)180(220)240-170-75-120(25)35-45-140(170)110(9)10)84-133-93-165(235-70-60-215-105-155(195-205-215)185(225)245-175-80-125(30)40-50-145(175)115(19)20)135(95-164(133)234-69-59-214-104-154(194-204-214)184(224)244-174-79-124(29)39-49-144(174)114(17)18)85-134-94-162(232-67-57-212-102-152(192-202-212)182(222)242-172-77-122(27)37-47-142(172)112(13)14)132(92-163(134)233-68-58-213-103-153(193-203-213)183(223)243-173-78-123(28)38-48-143(173)113(15)16)83-130-90-158(228-63-53-208-98-148(188-198-208)178(218)238-168-73-118(23)33-43-138(168)108(5)6)128(88-159(130)229-64-54-209-99-149(189-199-209)179(219)239-169-74-119(24)34-44-139(169)109(7)8)81-126(156)87-157(127)227-62-52-207-97-147(187-197-207)177(217)237-167-72-117(22)32-42-137(167)107(3)4/h86-125,136-145,166-175H,31-85H2,1-30H3
InChIKeyHNNBSJWACJEXLM-UHFFFAOYSA-N
MW3384.29 g/mol
LogP30.83
Rot. Bonds70

About (5-methyl-2-propan-2-ylcyclohexyl) 1-[2-[[9,14,19,24,26,28,30,32,34-nonakis[2-[4-(5-methyl-2-propan-2-ylcyclohexyl)oxycarbonyltriazol-1-yl]ethoxy]-4-hexacyclo[21.2.2.23,6.28,11.213,16.218,21]pentatriaconta-1(25),3(35),4,6(34),8(33),9,11(32),13(31),14,16(30),18,20,23,26,28-pentadecaenyl]oxy]ethyl]triazole-4-carboxylate

(5-methyl-2-propan-2-ylcyclohexyl) 1-[2-[[9,14,19,24,26,28,30,32,34-nonakis[2-[4-(5-methyl-2-propan-2-ylcyclohexyl)oxycarbonyltriazol-1-yl]ethoxy]-4-hexacyclo[21.2.2.23,6.28,11.213,16.218,21]pentatriaconta-1(25),3(35),4,6(34),8(33),9,11(32),13(31),14,16(30),18,20,23,26,28-pentadecaenyl]oxy]ethyl]triazole-4-carboxylate (PubChem CID 177404712) has the molecular formula C185H260N30O30 and a molecular weight of 3384.29 g/mol. Its IUPAC name is (5-methyl-2-propan-2-ylcyclohexyl) 1-[2-[[9,14,19,24,26,28,30,32,34-nonakis[2-[4-(5-methyl-2-propan-2-ylcyclohexyl)oxycarbonyltriazol-1-yl]ethoxy]-4-hexacyclo[21.2.2.23,6.28,11.213,16.218,21]pentatriaconta-1(25),3(35),4,6(34),8(33),9,11(32),13(31),14,16(30),18,20,23,26,28-pentadecaenyl]oxy]ethyl]triazole-4-carboxylate.

Molecular Properties

Compound Name(5-methyl-2-propan-2-ylcyclohexyl) 1-[2-[[9,14,19,24,26,28,30,32,34-nonakis[2-[4-(5-methyl-2-propan-2-ylcyclohexyl)oxycarbonyltriazol-1-yl]ethoxy]-4-hexacyclo[21.2.2.23,6.28,11.213,16.218,21]pentatriaconta-1(25),3(35),4,6(34),8(33),9,11(32),13(31),14,16(30),18,20,23,26,28-pentadecaenyl]oxy]ethyl]triazole-4-carboxylate
PubChem CID177404712
Molecular FormulaC185H260N30O30
Molecular Weight3384.29 g/mol
Exact Mass3381.97
IUPAC Name(5-methyl-2-propan-2-ylcyclohexyl) 1-[2-[[9,14,19,24,26,28,30,32,34-nonakis[2-[4-(5-methyl-2-propan-2-ylcyclohexyl)oxycarbonyltriazol-1-yl]ethoxy]-4-hexacyclo[21.2.2.23,6.28,11.213,16.218,21]pentatriaconta-1(25),3(35),4,6(34),8(33),9,11(32),13(31),14,16(30),18,20,23,26,28-pentadecaenyl]oxy]ethyl]triazole-4-carboxylate
SMILESCC1CCC(C(C)C)C(OC(=O)c2cn(CCOc3cc4c(OCCn5cc(C(=O)OC6CC(C)CCC6C(C)C)nn5)cc3Cc3cc(OCCn5cc(C(=O)OC6CC(C)CCC6C(C)C)nn5)c(cc3OCCn3cc(C(=O)OC5CC(C)CCC5C(C)C)nn3)Cc3cc(OCCn5cc(C(=O)OC6CC(C)CCC6C(C)C)nn5)c(cc3OCCn3cc(C(=O)OC5CC(C)CCC5C(C)C)nn3)Cc3cc(OCCn5cc(C(=O)OC6CC(C)CCC6C(C)C)nn5)c(cc3OCCn3cc(C(=O)OC5CC(C)CCC5C(C)C)nn3)Cc3cc(OCCn5cc(C(=O)OC6CC(C)CCC6C(C)C)nn5)c(cc3OCCn3cc(C(=O)OC5CC(C)CCC5C(C)C)nn3)C4)nn2)C1
InChIInChI=1S/C185H260N30O30/c1-106(2)136-41-31-116(21)71-166(136)236-176(216)146-96-206(196-186-146)51-61-226-156-86-127-82-129-89-161(231-66-56-211-101-151(191-201-211)181(221)241-171-76-121(26)36-46-141(171)111(11)12)131(91-160(129)230-65-55-210-100-150(190-200-210)180(220)240-170-75-120(25)35-45-140(170)110(9)10)84-133-93-165(235-70-60-215-105-155(195-205-215)185(225)245-175-80-125(30)40-50-145(175)115(19)20)135(95-164(133)234-69-59-214-104-154(194-204-214)184(224)244-174-79-124(29)39-49-144(174)114(17)18)85-134-94-162(232-67-57-212-102-152(192-202-212)182(222)242-172-77-122(27)37-47-142(172)112(13)14)132(92-163(134)233-68-58-213-103-153(193-203-213)183(223)243-173-78-123(28)38-48-143(173)113(15)16)83-130-90-158(228-63-53-208-98-148(188-198-208)178(218)238-168-73-118(23)33-43-138(168)108(5)6)128(88-159(130)229-64-54-209-99-149(189-199-209)179(219)239-169-74-119(24)34-44-139(169)109(7)8)81-126(156)87-157(127)227-62-52-207-97-147(187-197-207)177(217)237-167-72-117(22)32-42-137(167)107(3)4/h86-125,136-145,166-175H,31-85H2,1-30H3
InChIKeyHNNBSJWACJEXLM-UHFFFAOYSA-N
XLogP30.83
TPSA662.40 Ų
H-Bond Donors
H-Bond Acceptors60
Rotatable Bonds70
Heavy Atoms245
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003384.29
LogP ≤ 530.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1060

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze (5-methyl-2-propan-2-ylcyclohexyl) 1-[2-[[9,14,19,24,26,28,30,32,34-nonakis[2-[4-(5-methyl-2-propan-2-ylcyclohexyl)oxycarbonyltriazol-1-yl]ethoxy]-4-hexacyclo[21.2.2.23,6.28,11.213,16.218,21]pentatriaconta-1(25),3(35),4,6(34),8(33),9,11(32),13(31),14,16(30),18,20,23,26,28-pentadecaenyl]oxy]ethyl]triazole-4-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5-methyl-2-propan-2-ylcyclohexyl) 1-[2-[[9,14,19,24,26,28,30,32,34-nonakis[2-[4-(5-methyl-2-propan-2-ylcyclohexyl)oxycarbonyltriazol-1-yl]ethoxy]-4-hexacyclo[21.2.2.23,6.28,11.213,16.218,21]pentatriaconta-1(25),3(35),4,6(34),8(33),9,11(32),13(31),14,16(30),18,20,23,26,28-pentadecaenyl]oxy]ethyl]triazole-4-carboxylate?
The IUPAC name of (5-methyl-2-propan-2-ylcyclohexyl) 1-[2-[[9,14,19,24,26,28,30,32,34-nonakis[2-[4-(5-methyl-2-propan-2-ylcyclohexyl)oxycarbonyltriazol-1-yl]ethoxy]-4-hexacyclo[21.2.2.23,6.28,11.213,16.218,21]pentatriaconta-1(25),3(35),4,6(34),8(33),9,11(32),13(31),14,16(30),18,20,23,26,28-pentadecaenyl]oxy]ethyl]triazole-4-carboxylate (CID 177404712) is (5-methyl-2-propan-2-ylcyclohexyl) 1-[2-[[9,14,19,24,26,28,30,32,34-nonakis[2-[4-(5-methyl-2-propan-2-ylcyclohexyl)oxycarbonyltriazol-1-yl]ethoxy]-4-hexacyclo[21.2.2.23,6.28,11.213,16.218,21]pentatriaconta-1(25),3(35),4,6(34),8(33),9,11(32),13(31),14,16(30),18,20,23,26,28-pentadecaenyl]oxy]ethyl]triazole-4-carboxylate.
What is the SMILES notation for (5-methyl-2-propan-2-ylcyclohexyl) 1-[2-[[9,14,19,24,26,28,30,32,34-nonakis[2-[4-(5-methyl-2-propan-2-ylcyclohexyl)oxycarbonyltriazol-1-yl]ethoxy]-4-hexacyclo[21.2.2.23,6.28,11.213,16.218,21]pentatriaconta-1(25),3(35),4,6(34),8(33),9,11(32),13(31),14,16(30),18,20,23,26,28-pentadecaenyl]oxy]ethyl]triazole-4-carboxylate?
The canonical SMILES for (5-methyl-2-propan-2-ylcyclohexyl) 1-[2-[[9,14,19,24,26,28,30,32,34-nonakis[2-[4-(5-methyl-2-propan-2-ylcyclohexyl)oxycarbonyltriazol-1-yl]ethoxy]-4-hexacyclo[21.2.2.23,6.28,11.213,16.218,21]pentatriaconta-1(25),3(35),4,6(34),8(33),9,11(32),13(31),14,16(30),18,20,23,26,28-pentadecaenyl]oxy]ethyl]triazole-4-carboxylate is CC1CCC(C(C)C)C(OC(=O)c2cn(CCOc3cc4c(OCCn5cc(C(=O)OC6CC(C)CCC6C(C)C)nn5)cc3Cc3cc(OCCn5cc(C(=O)OC6CC(C)CCC6C(C)C)nn5)c(cc3OCCn3cc(C(=O)OC5CC(C)CCC5C(C)C)nn3)Cc3cc(OCCn5cc(C(=O)OC6CC(C)CCC6C(C)C)nn5)c(cc3OCCn3cc(C(=O)OC5CC(C)CCC5C(C)C)nn3)Cc3cc(OCCn5cc(C(=O)OC6CC(C)CCC6C(C)C)nn5)c(cc3OCCn3cc(C(=O)OC5CC(C)CCC5C(C)C)nn3)Cc3cc(OCCn5cc(C(=O)OC6CC(C)CCC6C(C)C)nn5)c(cc3OCCn3cc(C(=O)OC5CC(C)CCC5C(C)C)nn3)C4)nn2)C1.
What is the InChIKey of (5-methyl-2-propan-2-ylcyclohexyl) 1-[2-[[9,14,19,24,26,28,30,32,34-nonakis[2-[4-(5-methyl-2-propan-2-ylcyclohexyl)oxycarbonyltriazol-1-yl]ethoxy]-4-hexacyclo[21.2.2.23,6.28,11.213,16.218,21]pentatriaconta-1(25),3(35),4,6(34),8(33),9,11(32),13(31),14,16(30),18,20,23,26,28-pentadecaenyl]oxy]ethyl]triazole-4-carboxylate?
The InChIKey is HNNBSJWACJEXLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C185H260N30O30/c1-106(2)136-41-31-116(21)71-166(136)236-176(216)146-96-206(196-186-146)51-61-226-156-86-127-82-129-89-161(231-66-56-211-101-151(191-201-211)181(221)241-171-76-121(26)36-46-141(171)111(11)12)131(91-160(129)230-65-55-210-100-150(190-200-210)180(220)240-170-75-120(25)35-45-140(170)110(9)10)84-133-93-165(235-70-60-215-105-155(195-205-215)185(225)245-175-80-125(30)40-50-145(175)115(19)20)135(95-164(133)234-69-59-214-104-154(194-204-214)184(224)244-174-79-124(29)39-49-144(174)114(17)18)85-134-94-162(232-67-57-212-102-152(192-202-212)182(222)242-172-77-122(27)37-47-142(172)112(13)14)132(92-163(134)233-68-58-213-103-153(193-203-213)183(223)243-173-78-123(28)38-48-143(173)113(15)16)83-130-90-158(228-63-53-208-98-148(188-198-208)178(218)238-168-73-118(23)33-43-138(168)108(5)6)128(88-159(130)229-64-54-209-99-149(189-199-209)179(219)239-169-74-119(24)34-44-139(169)109(7)8)81-126(156)87-157(127)227-62-52-207-97-147(187-197-207)177(217)237-167-72-117(22)32-42-137(167)107(3)4/h86-125,136-145,166-175H,31-85H2,1-30H3.
What are the key properties of (5-methyl-2-propan-2-ylcyclohexyl) 1-[2-[[9,14,19,24,26,28,30,32,34-nonakis[2-[4-(5-methyl-2-propan-2-ylcyclohexyl)oxycarbonyltriazol-1-yl]ethoxy]-4-hexacyclo[21.2.2.23,6.28,11.213,16.218,21]pentatriaconta-1(25),3(35),4,6(34),8(33),9,11(32),13(31),14,16(30),18,20,23,26,28-pentadecaenyl]oxy]ethyl]triazole-4-carboxylate?
(5-methyl-2-propan-2-ylcyclohexyl) 1-[2-[[9,14,19,24,26,28,30,32,34-nonakis[2-[4-(5-methyl-2-propan-2-ylcyclohexyl)oxycarbonyltriazol-1-yl]ethoxy]-4-hexacyclo[21.2.2.23,6.28,11.213,16.218,21]pentatriaconta-1(25),3(35),4,6(34),8(33),9,11(32),13(31),14,16(30),18,20,23,26,28-pentadecaenyl]oxy]ethyl]triazole-4-carboxylate has a molecular weight of 3384.29 g/mol, XLogP of 30.83, 70 rotatable bonds, 0 hydrogen bond donors, and 60 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methyl-2-propan-2-ylcyclohexyl) 1-[2-[[9,14,19,24,26,28,30,32,34-nonakis[2-[4-(5-methyl-2-propan-2-ylcyclohexyl)oxycarbonyltriazol-1-yl]ethoxy]-4-hexacyclo[21.2.2.23,6.28,11.213,16.218,21]pentatriaconta-1(25),3(35),4,6(34),8(33),9,11(32),13(31),14,16(30),18,20,23,26,28-pentadecaenyl]oxy]ethyl]triazole-4-carboxylate is sourced from PubChem (CID 177404712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).