3-[1-[2-[3,4-dihydroxy-6-(hydroxymethyl)-5-methyloxan-2-yl]oxyethyl]triazol-4-yl]-N-[(6R,8S,14S,20S,32R,34S,40S,46S,58R,60S,66S,72S)-3,9,15,21,29,35,41,47,55,61,67,73-dodecaoxo-32,58-bis[3-[1-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]triazol-4-yl]propanoylamino]-1,4,10,16,22,25,26,27,30,36,42,48,51,52,53,56,62,68,77,78-icosazatridecacyclo[74.2.1.124,27.150,53.04,8.010,14.016,20.030,34.036,40.042,46.056,60.062,66.068,72]henoctaconta-24(81),25,50(80),51,76(79),77-hexaen-6-yl]propanamide;methane

C103H152N32O32 — CID 159679347

IUPAC3-[1-[2-[3,4-dihydroxy-6-(hydroxymethyl)-5-methyloxan-2-yl]oxyethyl]triazol-4-yl]-N-[(6R,8S,14S,20S,32R,34S,40S,46S,58R,60S,66S,72S)-3,9,15,21,29,35,41,47,55,61,67,73-dodecaoxo-32,58-bis[3-[1-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]triazol-4-yl]propanoylamino]-1,4,10,16,22,25,26,27,30,36,42,48,51,52,53,56,62,68,77,78-icosazatridecacyclo[74.2.1.124,27.150,53.04,8.010,14.016,20.030,34.036,40.042,46.056,60.062,66.068,72]henoctaconta-24(81),25,50(80),51,76(79),77-hexaen-6-yl]propanamide;methane
SMILESC.C.CC1C(CO)OC(OCCn2cc(CCC(=O)N[C@@H]3C[C@H]4C(=O)N5CCC[C@H]5C(=O)N5CCC[C@H]5C(=O)NCc5cn(nn5)CC(=O)N5C[C@H](NC(=O)CCc6cn(CCOC7OC(CO)C(O)C(O)C7O)nn6)C[C@H]5C(=O)N5CCC[C@H]5C(=O)N5CCC[C@H]5C(=O)NCc5cn(nn5)CC(=O)N5C[C@H](NC(=O)CCc6cn(CCOC7OC(CO)C(O)C(O)C7O)nn6)C[C@H]5C(=O)N5CCC[C@H]5C(=O)N5CCC[C@H]5C(=O)CCc5cn(nn5)CC(=O)N4C3)nn2)C(O)C1O
InChIInChI=1S/C101H144N32O32.2CH4/c1-54-74(51-134)163-99(88(149)83(54)144)160-31-28-119-39-56(107-113-119)15-19-77(138)104-59-35-71-97(158)129-26-6-12-68(129)94(155)126-23-3-9-65(126)91(152)103-38-63-44-124(118-112-63)50-82(143)133-47-61(106-79(140)21-17-58-41-121(115-109-58)30-33-162-101-90(151)87(148)85(146)76(53-136)165-101)36-72(133)98(159)130-27-7-13-69(130)95(156)127-24-4-10-66(127)92(153)102-37-62-43-123(117-111-62)49-81(142)132-46-60(105-78(139)20-16-57-40-120(114-108-57)29-32-161-100-89(150)86(147)84(145)75(52-135)164-100)34-70(132)96(157)128-25-5-11-67(128)93(154)125-22-2-8-64(125)73(137)18-14-55-42-122(116-110-55)48-80(141)131(71)45-59;;/h39-44,54,59-61,64-72,74-76,83-90,99-101,134-136,144-151H,2-38,45-53H2,1H3,(H,102,153)(H,103,152)(H,104,138)(H,105,139)(H,106,140);2*1H4/t54?,59-,60-,61-,64+,65+,66+,67+,68+,69+,70+,71+,72+,74?,75?,76?,83?,84?,85?,86?,87?,88?,89?,90?,99?,100?,101?;;/m1../s1
InChIKeyMVACDBBRVHRDEV-RMCSEOCOSA-N
MW2350.54 g/mol
LogP-11.52
Rot. Bonds27

About 3-[1-[2-[3,4-dihydroxy-6-(hydroxymethyl)-5-methyloxan-2-yl]oxyethyl]triazol-4-yl]-N-[(6R,8S,14S,20S,32R,34S,40S,46S,58R,60S,66S,72S)-3,9,15,21,29,35,41,47,55,61,67,73-dodecaoxo-32,58-bis[3-[1-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]triazol-4-yl]propanoylamino]-1,4,10,16,22,25,26,27,30,36,42,48,51,52,53,56,62,68,77,78-icosazatridecacyclo[74.2.1.124,27.150,53.04,8.010,14.016,20.030,34.036,40.042,46.056,60.062,66.068,72]henoctaconta-24(81),25,50(80),51,76(79),77-hexaen-6-yl]propanamide;methane

3-[1-[2-[3,4-dihydroxy-6-(hydroxymethyl)-5-methyloxan-2-yl]oxyethyl]triazol-4-yl]-N-[(6R,8S,14S,20S,32R,34S,40S,46S,58R,60S,66S,72S)-3,9,15,21,29,35,41,47,55,61,67,73-dodecaoxo-32,58-bis[3-[1-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]triazol-4-yl]propanoylamino]-1,4,10,16,22,25,26,27,30,36,42,48,51,52,53,56,62,68,77,78-icosazatridecacyclo[74.2.1.124,27.150,53.04,8.010,14.016,20.030,34.036,40.042,46.056,60.062,66.068,72]henoctaconta-24(81),25,50(80),51,76(79),77-hexaen-6-yl]propanamide;methane (PubChem CID 159679347) has the molecular formula C103H152N32O32 and a molecular weight of 2350.54 g/mol. Its IUPAC name is 3-[1-[2-[3,4-dihydroxy-6-(hydroxymethyl)-5-methyloxan-2-yl]oxyethyl]triazol-4-yl]-N-[(6R,8S,14S,20S,32R,34S,40S,46S,58R,60S,66S,72S)-3,9,15,21,29,35,41,47,55,61,67,73-dodecaoxo-32,58-bis[3-[1-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]triazol-4-yl]propanoylamino]-1,4,10,16,22,25,26,27,30,36,42,48,51,52,53,56,62,68,77,78-icosazatridecacyclo[74.2.1.124,27.150,53.04,8.010,14.016,20.030,34.036,40.042,46.056,60.062,66.068,72]henoctaconta-24(81),25,50(80),51,76(79),77-hexaen-6-yl]propanamide;methane.

Molecular Properties

Compound Name3-[1-[2-[3,4-dihydroxy-6-(hydroxymethyl)-5-methyloxan-2-yl]oxyethyl]triazol-4-yl]-N-[(6R,8S,14S,20S,32R,34S,40S,46S,58R,60S,66S,72S)-3,9,15,21,29,35,41,47,55,61,67,73-dodecaoxo-32,58-bis[3-[1-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]triazol-4-yl]propanoylamino]-1,4,10,16,22,25,26,27,30,36,42,48,51,52,53,56,62,68,77,78-icosazatridecacyclo[74.2.1.124,27.150,53.04,8.010,14.016,20.030,34.036,40.042,46.056,60.062,66.068,72]henoctaconta-24(81),25,50(80),51,76(79),77-hexaen-6-yl]propanamide;methane
PubChem CID159679347
Molecular FormulaC103H152N32O32
Molecular Weight2350.54 g/mol
Exact Mass2349.13
IUPAC Name3-[1-[2-[3,4-dihydroxy-6-(hydroxymethyl)-5-methyloxan-2-yl]oxyethyl]triazol-4-yl]-N-[(6R,8S,14S,20S,32R,34S,40S,46S,58R,60S,66S,72S)-3,9,15,21,29,35,41,47,55,61,67,73-dodecaoxo-32,58-bis[3-[1-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]triazol-4-yl]propanoylamino]-1,4,10,16,22,25,26,27,30,36,42,48,51,52,53,56,62,68,77,78-icosazatridecacyclo[74.2.1.124,27.150,53.04,8.010,14.016,20.030,34.036,40.042,46.056,60.062,66.068,72]henoctaconta-24(81),25,50(80),51,76(79),77-hexaen-6-yl]propanamide;methane
SMILESC.C.CC1C(CO)OC(OCCn2cc(CCC(=O)N[C@@H]3C[C@H]4C(=O)N5CCC[C@H]5C(=O)N5CCC[C@H]5C(=O)NCc5cn(nn5)CC(=O)N5C[C@H](NC(=O)CCc6cn(CCOC7OC(CO)C(O)C(O)C7O)nn6)C[C@H]5C(=O)N5CCC[C@H]5C(=O)N5CCC[C@H]5C(=O)NCc5cn(nn5)CC(=O)N5C[C@H](NC(=O)CCc6cn(CCOC7OC(CO)C(O)C(O)C7O)nn6)C[C@H]5C(=O)N5CCC[C@H]5C(=O)N5CCC[C@H]5C(=O)CCc5cn(nn5)CC(=O)N4C3)nn2)C(O)C1O
InChIInChI=1S/C101H144N32O32.2CH4/c1-54-74(51-134)163-99(88(149)83(54)144)160-31-28-119-39-56(107-113-119)15-19-77(138)104-59-35-71-97(158)129-26-6-12-68(129)94(155)126-23-3-9-65(126)91(152)103-38-63-44-124(118-112-63)50-82(143)133-47-61(106-79(140)21-17-58-41-121(115-109-58)30-33-162-101-90(151)87(148)85(146)76(53-136)165-101)36-72(133)98(159)130-27-7-13-69(130)95(156)127-24-4-10-66(127)92(153)102-37-62-43-123(117-111-62)49-81(142)132-46-60(105-78(139)20-16-57-40-120(114-108-57)29-32-161-100-89(150)86(147)84(145)75(52-135)164-100)34-70(132)96(157)128-25-5-11-67(128)93(154)125-22-2-8-64(125)73(137)18-14-55-42-122(116-110-55)48-80(141)131(71)45-59;;/h39-44,54,59-61,64-72,74-76,83-90,99-101,134-136,144-151H,2-38,45-53H2,1H3,(H,102,153)(H,103,152)(H,104,138)(H,105,139)(H,106,140);2*1H4/t54?,59-,60-,61-,64+,65+,66+,67+,68+,69+,70+,71+,72+,74?,75?,76?,83?,84?,85?,86?,87?,88?,89?,90?,99?,100?,101?;;/m1../s1
InChIKeyMVACDBBRVHRDEV-RMCSEOCOSA-N
XLogP-11.52
TPSA807.53 Ų
H-Bond Donors16
H-Bond Acceptors50
Rotatable Bonds27
Heavy Atoms167
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002350.54
LogP ≤ 5-11.52
H-Bond Donors ≤ 516
H-Bond Acceptors ≤ 1050

Analyze 3-[1-[2-[3,4-dihydroxy-6-(hydroxymethyl)-5-methyloxan-2-yl]oxyethyl]triazol-4-yl]-N-[(6R,8S,14S,20S,32R,34S,40S,46S,58R,60S,66S,72S)-3,9,15,21,29,35,41,47,55,61,67,73-dodecaoxo-32,58-bis[3-[1-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]triazol-4-yl]propanoylamino]-1,4,10,16,22,25,26,27,30,36,42,48,51,52,53,56,62,68,77,78-icosazatridecacyclo[74.2.1.124,27.150,53.04,8.010,14.016,20.030,34.036,40.042,46.056,60.062,66.068,72]henoctaconta-24(81),25,50(80),51,76(79),77-hexaen-6-yl]propanamide;methane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[2-[3,4-dihydroxy-6-(hydroxymethyl)-5-methyloxan-2-yl]oxyethyl]triazol-4-yl]-N-[(6R,8S,14S,20S,32R,34S,40S,46S,58R,60S,66S,72S)-3,9,15,21,29,35,41,47,55,61,67,73-dodecaoxo-32,58-bis[3-[1-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]triazol-4-yl]propanoylamino]-1,4,10,16,22,25,26,27,30,36,42,48,51,52,53,56,62,68,77,78-icosazatridecacyclo[74.2.1.124,27.150,53.04,8.010,14.016,20.030,34.036,40.042,46.056,60.062,66.068,72]henoctaconta-24(81),25,50(80),51,76(79),77-hexaen-6-yl]propanamide;methane?
The IUPAC name of 3-[1-[2-[3,4-dihydroxy-6-(hydroxymethyl)-5-methyloxan-2-yl]oxyethyl]triazol-4-yl]-N-[(6R,8S,14S,20S,32R,34S,40S,46S,58R,60S,66S,72S)-3,9,15,21,29,35,41,47,55,61,67,73-dodecaoxo-32,58-bis[3-[1-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]triazol-4-yl]propanoylamino]-1,4,10,16,22,25,26,27,30,36,42,48,51,52,53,56,62,68,77,78-icosazatridecacyclo[74.2.1.124,27.150,53.04,8.010,14.016,20.030,34.036,40.042,46.056,60.062,66.068,72]henoctaconta-24(81),25,50(80),51,76(79),77-hexaen-6-yl]propanamide;methane (CID 159679347) is 3-[1-[2-[3,4-dihydroxy-6-(hydroxymethyl)-5-methyloxan-2-yl]oxyethyl]triazol-4-yl]-N-[(6R,8S,14S,20S,32R,34S,40S,46S,58R,60S,66S,72S)-3,9,15,21,29,35,41,47,55,61,67,73-dodecaoxo-32,58-bis[3-[1-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]triazol-4-yl]propanoylamino]-1,4,10,16,22,25,26,27,30,36,42,48,51,52,53,56,62,68,77,78-icosazatridecacyclo[74.2.1.124,27.150,53.04,8.010,14.016,20.030,34.036,40.042,46.056,60.062,66.068,72]henoctaconta-24(81),25,50(80),51,76(79),77-hexaen-6-yl]propanamide;methane.
What is the SMILES notation for 3-[1-[2-[3,4-dihydroxy-6-(hydroxymethyl)-5-methyloxan-2-yl]oxyethyl]triazol-4-yl]-N-[(6R,8S,14S,20S,32R,34S,40S,46S,58R,60S,66S,72S)-3,9,15,21,29,35,41,47,55,61,67,73-dodecaoxo-32,58-bis[3-[1-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]triazol-4-yl]propanoylamino]-1,4,10,16,22,25,26,27,30,36,42,48,51,52,53,56,62,68,77,78-icosazatridecacyclo[74.2.1.124,27.150,53.04,8.010,14.016,20.030,34.036,40.042,46.056,60.062,66.068,72]henoctaconta-24(81),25,50(80),51,76(79),77-hexaen-6-yl]propanamide;methane?
The canonical SMILES for 3-[1-[2-[3,4-dihydroxy-6-(hydroxymethyl)-5-methyloxan-2-yl]oxyethyl]triazol-4-yl]-N-[(6R,8S,14S,20S,32R,34S,40S,46S,58R,60S,66S,72S)-3,9,15,21,29,35,41,47,55,61,67,73-dodecaoxo-32,58-bis[3-[1-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]triazol-4-yl]propanoylamino]-1,4,10,16,22,25,26,27,30,36,42,48,51,52,53,56,62,68,77,78-icosazatridecacyclo[74.2.1.124,27.150,53.04,8.010,14.016,20.030,34.036,40.042,46.056,60.062,66.068,72]henoctaconta-24(81),25,50(80),51,76(79),77-hexaen-6-yl]propanamide;methane is C.C.CC1C(CO)OC(OCCn2cc(CCC(=O)N[C@@H]3C[C@H]4C(=O)N5CCC[C@H]5C(=O)N5CCC[C@H]5C(=O)NCc5cn(nn5)CC(=O)N5C[C@H](NC(=O)CCc6cn(CCOC7OC(CO)C(O)C(O)C7O)nn6)C[C@H]5C(=O)N5CCC[C@H]5C(=O)N5CCC[C@H]5C(=O)NCc5cn(nn5)CC(=O)N5C[C@H](NC(=O)CCc6cn(CCOC7OC(CO)C(O)C(O)C7O)nn6)C[C@H]5C(=O)N5CCC[C@H]5C(=O)N5CCC[C@H]5C(=O)CCc5cn(nn5)CC(=O)N4C3)nn2)C(O)C1O.
What is the InChIKey of 3-[1-[2-[3,4-dihydroxy-6-(hydroxymethyl)-5-methyloxan-2-yl]oxyethyl]triazol-4-yl]-N-[(6R,8S,14S,20S,32R,34S,40S,46S,58R,60S,66S,72S)-3,9,15,21,29,35,41,47,55,61,67,73-dodecaoxo-32,58-bis[3-[1-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]triazol-4-yl]propanoylamino]-1,4,10,16,22,25,26,27,30,36,42,48,51,52,53,56,62,68,77,78-icosazatridecacyclo[74.2.1.124,27.150,53.04,8.010,14.016,20.030,34.036,40.042,46.056,60.062,66.068,72]henoctaconta-24(81),25,50(80),51,76(79),77-hexaen-6-yl]propanamide;methane?
The InChIKey is MVACDBBRVHRDEV-RMCSEOCOSA-N. The full InChI is InChI=1S/C101H144N32O32.2CH4/c1-54-74(51-134)163-99(88(149)83(54)144)160-31-28-119-39-56(107-113-119)15-19-77(138)104-59-35-71-97(158)129-26-6-12-68(129)94(155)126-23-3-9-65(126)91(152)103-38-63-44-124(118-112-63)50-82(143)133-47-61(106-79(140)21-17-58-41-121(115-109-58)30-33-162-101-90(151)87(148)85(146)76(53-136)165-101)36-72(133)98(159)130-27-7-13-69(130)95(156)127-24-4-10-66(127)92(153)102-37-62-43-123(117-111-62)49-81(142)132-46-60(105-78(139)20-16-57-40-120(114-108-57)29-32-161-100-89(150)86(147)84(145)75(52-135)164-100)34-70(132)96(157)128-25-5-11-67(128)93(154)125-22-2-8-64(125)73(137)18-14-55-42-122(116-110-55)48-80(141)131(71)45-59;;/h39-44,54,59-61,64-72,74-76,83-90,99-101,134-136,144-151H,2-38,45-53H2,1H3,(H,102,153)(H,103,152)(H,104,138)(H,105,139)(H,106,140);2*1H4/t54?,59-,60-,61-,64+,65+,66+,67+,68+,69+,70+,71+,72+,74?,75?,76?,83?,84?,85?,86?,87?,88?,89?,90?,99?,100?,101?;;/m1../s1.
What are the key properties of 3-[1-[2-[3,4-dihydroxy-6-(hydroxymethyl)-5-methyloxan-2-yl]oxyethyl]triazol-4-yl]-N-[(6R,8S,14S,20S,32R,34S,40S,46S,58R,60S,66S,72S)-3,9,15,21,29,35,41,47,55,61,67,73-dodecaoxo-32,58-bis[3-[1-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]triazol-4-yl]propanoylamino]-1,4,10,16,22,25,26,27,30,36,42,48,51,52,53,56,62,68,77,78-icosazatridecacyclo[74.2.1.124,27.150,53.04,8.010,14.016,20.030,34.036,40.042,46.056,60.062,66.068,72]henoctaconta-24(81),25,50(80),51,76(79),77-hexaen-6-yl]propanamide;methane?
3-[1-[2-[3,4-dihydroxy-6-(hydroxymethyl)-5-methyloxan-2-yl]oxyethyl]triazol-4-yl]-N-[(6R,8S,14S,20S,32R,34S,40S,46S,58R,60S,66S,72S)-3,9,15,21,29,35,41,47,55,61,67,73-dodecaoxo-32,58-bis[3-[1-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]triazol-4-yl]propanoylamino]-1,4,10,16,22,25,26,27,30,36,42,48,51,52,53,56,62,68,77,78-icosazatridecacyclo[74.2.1.124,27.150,53.04,8.010,14.016,20.030,34.036,40.042,46.056,60.062,66.068,72]henoctaconta-24(81),25,50(80),51,76(79),77-hexaen-6-yl]propanamide;methane has a molecular weight of 2350.54 g/mol, XLogP of -11.52, 27 rotatable bonds, 16 hydrogen bond donors, and 50 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[2-[3,4-dihydroxy-6-(hydroxymethyl)-5-methyloxan-2-yl]oxyethyl]triazol-4-yl]-N-[(6R,8S,14S,20S,32R,34S,40S,46S,58R,60S,66S,72S)-3,9,15,21,29,35,41,47,55,61,67,73-dodecaoxo-32,58-bis[3-[1-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]triazol-4-yl]propanoylamino]-1,4,10,16,22,25,26,27,30,36,42,48,51,52,53,56,62,68,77,78-icosazatridecacyclo[74.2.1.124,27.150,53.04,8.010,14.016,20.030,34.036,40.042,46.056,60.062,66.068,72]henoctaconta-24(81),25,50(80),51,76(79),77-hexaen-6-yl]propanamide;methane is sourced from PubChem (CID 159679347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).