3-[(3S,7S,10S,16S,19S,22S,28R,31S,34S,37S,40S,43S,46S,49S,51R)-16-(2-amino-2-oxoethyl)-28-[[5-[2-[2-[2-[2-[2-(3-amino-3-oxopropoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-2-oxopentyl]carbamoyl]-34,37-dibutyl-49,51-dihydroxy-43-(hydroxymethyl)-22-[(4-hydroxyphenyl)methyl]-40,46-bis(1H-indol-3-ylmethyl)-19,20,35,38-tetramethyl-48-methylidene-31-(2-methylpropyl)-2,6,9,15,18,21,24,30,33,36,39,42,45-tridecaoxo-7-(3H-pyrrol-4-ylmethyl)-26-thia-1,4,8,14,17,20,23,29,32,35,38,41,44,47-tetradecazatricyclo[47.3.0.010,14]dopentacontan-3-yl]propanoic acid

C109H158N20O29S — CID 159823257

About 3-[(3S,7S,10S,16S,19S,22S,28R,31S,34S,37S,40S,43S,46S,49S,51R)-16-(2-amino-2-oxoethyl)-28-[[5-[2-[2-[2-[2-[2-(3-amino-3-oxopropoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-2-oxopentyl]carbamoyl]-34,37-dibutyl-49,51-dihydroxy-43-(hydroxymethyl)-22-[(4-hydroxyphenyl)methyl]-40,46-bis(1H-indol-3-ylmethyl)-19,20,35,38-tetramethyl-48-methylidene-31-(2-methylpropyl)-2,6,9,15,18,21,24,30,33,36,39,42,45-tridecaoxo-7-(3H-pyrrol-4-ylmethyl)-26-thia-1,4,8,14,17,20,23,29,32,35,38,41,44,47-tetradecazatricyclo[47.3.0.010,14]dopentacontan-3-yl]propanoic acid

3-[(3S,7S,10S,16S,19S,22S,28R,31S,34S,37S,40S,43S,46S,49S,51R)-16-(2-amino-2-oxoethyl)-28-[[5-[2-[2-[2-[2-[2-(3-amino-3-oxopropoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-2-oxopentyl]carbamoyl]-34,37-dibutyl-49,51-dihydroxy-43-(hydroxymethyl)-22-[(4-hydroxyphenyl)methyl]-40,46-bis(1H-indol-3-ylmethyl)-19,20,35,38-tetramethyl-48-methylidene-31-(2-methylpropyl)-2,6,9,15,18,21,24,30,33,36,39,42,45-tridecaoxo-7-(3H-pyrrol-4-ylmethyl)-26-thia-1,4,8,14,17,20,23,29,32,35,38,41,44,47-tetradecazatricyclo[47.3.0.010,14]dopentacontan-3-yl]propanoic acid (PubChem CID 159823257) has the molecular formula C109H158N20O29S and a molecular weight of 2244.64 g/mol. Its IUPAC name is 3-[(3S,7S,10S,16S,19S,22S,28R,31S,34S,37S,40S,43S,46S,49S,51R)-16-(2-amino-2-oxoethyl)-28-[[5-[2-[2-[2-[2-[2-(3-amino-3-oxopropoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-2-oxopentyl]carbamoyl]-34,37-dibutyl-49,51-dihydroxy-43-(hydroxymethyl)-22-[(4-hydroxyphenyl)methyl]-40,46-bis(1H-indol-3-ylmethyl)-19,20,35,38-tetramethyl-48-methylidene-31-(2-methylpropyl)-2,6,9,15,18,21,24,30,33,36,39,42,45-tridecaoxo-7-(3H-pyrrol-4-ylmethyl)-26-thia-1,4,8,14,17,20,23,29,32,35,38,41,44,47-tetradecazatricyclo[47.3.0.010,14]dopentacontan-3-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[(3S,7S,10S,16S,19S,22S,28R,31S,34S,37S,40S,43S,46S,49S,51R)-16-(2-amino-2-oxoethyl)-28-[[5-[2-[2-[2-[2-[2-(3-amino-3-oxopropoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-2-oxopentyl]carbamoyl]-34,37-dibutyl-49,51-dihydroxy-43-(hydroxymethyl)-22-[(4-hydroxyphenyl)methyl]-40,46-bis(1H-indol-3-ylmethyl)-19,20,35,38-tetramethyl-48-methylidene-31-(2-methylpropyl)-2,6,9,15,18,21,24,30,33,36,39,42,45-tridecaoxo-7-(3H-pyrrol-4-ylmethyl)-26-thia-1,4,8,14,17,20,23,29,32,35,38,41,44,47-tetradecazatricyclo[47.3.0.010,14]dopentacontan-3-yl]propanoic acid
• PubChem CID: 159823257
• Molecular Formula: C109H158N20O29S
• Molecular Weight: 2244.64 g/mol
• Exact Mass: 2243.12
• IUPAC Name: 3-[(3S,7S,10S,16S,19S,22S,28R,31S,34S,37S,40S,43S,46S,49S,51R)-16-(2-amino-2-oxoethyl)-28-[[5-[2-[2-[2-[2-[2-(3-amino-3-oxopropoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-2-oxopentyl]carbamoyl]-34,37-dibutyl-49,51-dihydroxy-43-(hydroxymethyl)-22-[(4-hydroxyphenyl)methyl]-40,46-bis(1H-indol-3-ylmethyl)-19,20,35,38-tetramethyl-48-methylidene-31-(2-methylpropyl)-2,6,9,15,18,21,24,30,33,36,39,42,45-tridecaoxo-7-(3H-pyrrol-4-ylmethyl)-26-thia-1,4,8,14,17,20,23,29,32,35,38,41,44,47-tetradecazatricyclo[47.3.0.010,14]dopentacontan-3-yl]propanoic acid
• SMILES: C=C1N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N(C)[C@@H](CCCC)C(=O)N(C)[C@@H](CCCC)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)NCC(=O)CCCOCCOCCOCCOCCOCCOCCC(N)=O)CSCC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N(C)[C@@H](C)C(=O)N[C@@H](CC(N)=O)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC2=CN=CC2)C(=O)CN[C@@H](CCC(=O)O)C(=O)N2C[C@H](O)C[C@]12O
• InChI: InChI=1S/C109H158N20O29S/c1-10-12-25-89-102(145)120-82(50-66(3)4)99(142)124-88(98(141)116-60-74(132)20-19-38-153-40-42-155-44-46-157-48-49-158-47-45-156-43-41-154-39-35-93(110)135)64-159-65-95(137)118-84(51-69-28-30-73(131)31-29-69)104(147)125(7)67(5)97(140)121-86(55-94(111)136)106(149)128-37-18-27-90(128)103(146)119-81(52-70-34-36-112-57-70)92(134)61-115-80(32-33-96(138)139)107(150)129-62-75(133)56-109(129,152)68(6)117-83(53-71-58-113-78-23-16-14-21-76(71)78)100(143)123-87(63-130)101(144)122-85(54-72-59-114-79-24-17-15-22-77(72)79)105(148)127(9)91(26-13-11-2)108(151)126(89)8/h14-17,21-24,28-31,36,57-59,66-67,75,80-91,113-115,117,130-131,133,152H,6,10-13,18-20,25-27,32-35,37-56,60-65H2,1-5,7-9H3,(H2,110,135)(H2,111,136)(H,116,141)(H,118,137)(H,119,146)(H,120,145)(H,121,140)(H,122,144)(H,123,143)(H,124,142)(H,138,139)/t67-,75+,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,109-/m0/s1
• InChIKey: NMMVXQVQTCKPMO-LPWPSEQASA-N
• XLogP: -0.36
• TPSA: 696.27 Ų
• H-Bond Donors: 19
• H-Bond Acceptors: 32
• Rotatable Bonds: 47
• Heavy Atoms: 159
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2244.64
LogP ≤ 5	-0.36
H-Bond Donors ≤ 5	19
H-Bond Acceptors ≤ 10	32

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[(3S,7S,10S,16S,19S,22S,28R,31S,34S,37S,40S,43S,46S,49S,51R)-16-(2-amino-2-oxoethyl)-28-[[5-[2-[2-[2-[2-[2-(3-amino-3-oxopropoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-2-oxopentyl]carbamoyl]-34,37-dibutyl-49,51-dihydroxy-43-(hydroxymethyl)-22-[(4-hydroxyphenyl)methyl]-40,46-bis(1H-indol-3-ylmethyl)-19,20,35,38-tetramethyl-48-methylidene-31-(2-methylpropyl)-2,6,9,15,18,21,24,30,33,36,39,42,45-tridecaoxo-7-(3H-pyrrol-4-ylmethyl)-26-thia-1,4,8,14,17,20,23,29,32,35,38,41,44,47-tetradecazatricyclo[47.3.0.010,14]dopentacontan-3-yl]propanoic acid?

The IUPAC name of 3-[(3S,7S,10S,16S,19S,22S,28R,31S,34S,37S,40S,43S,46S,49S,51R)-16-(2-amino-2-oxoethyl)-28-[[5-[2-[2-[2-[2-[2-(3-amino-3-oxopropoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-2-oxopentyl]carbamoyl]-34,37-dibutyl-49,51-dihydroxy-43-(hydroxymethyl)-22-[(4-hydroxyphenyl)methyl]-40,46-bis(1H-indol-3-ylmethyl)-19,20,35,38-tetramethyl-48-methylidene-31-(2-methylpropyl)-2,6,9,15,18,21,24,30,33,36,39,42,45-tridecaoxo-7-(3H-pyrrol-4-ylmethyl)-26-thia-1,4,8,14,17,20,23,29,32,35,38,41,44,47-tetradecazatricyclo[47.3.0.010,14]dopentacontan-3-yl]propanoic acid (CID 159823257) is 3-[(3S,7S,10S,16S,19S,22S,28R,31S,34S,37S,40S,43S,46S,49S,51R)-16-(2-amino-2-oxoethyl)-28-[[5-[2-[2-[2-[2-[2-(3-amino-3-oxopropoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-2-oxopentyl]carbamoyl]-34,37-dibutyl-49,51-dihydroxy-43-(hydroxymethyl)-22-[(4-hydroxyphenyl)methyl]-40,46-bis(1H-indol-3-ylmethyl)-19,20,35,38-tetramethyl-48-methylidene-31-(2-methylpropyl)-2,6,9,15,18,21,24,30,33,36,39,42,45-tridecaoxo-7-(3H-pyrrol-4-ylmethyl)-26-thia-1,4,8,14,17,20,23,29,32,35,38,41,44,47-tetradecazatricyclo[47.3.0.010,14]dopentacontan-3-yl]propanoic acid.

What is the SMILES notation for 3-[(3S,7S,10S,16S,19S,22S,28R,31S,34S,37S,40S,43S,46S,49S,51R)-16-(2-amino-2-oxoethyl)-28-[[5-[2-[2-[2-[2-[2-(3-amino-3-oxopropoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-2-oxopentyl]carbamoyl]-34,37-dibutyl-49,51-dihydroxy-43-(hydroxymethyl)-22-[(4-hydroxyphenyl)methyl]-40,46-bis(1H-indol-3-ylmethyl)-19,20,35,38-tetramethyl-48-methylidene-31-(2-methylpropyl)-2,6,9,15,18,21,24,30,33,36,39,42,45-tridecaoxo-7-(3H-pyrrol-4-ylmethyl)-26-thia-1,4,8,14,17,20,23,29,32,35,38,41,44,47-tetradecazatricyclo[47.3.0.010,14]dopentacontan-3-yl]propanoic acid?

The canonical SMILES for 3-[(3S,7S,10S,16S,19S,22S,28R,31S,34S,37S,40S,43S,46S,49S,51R)-16-(2-amino-2-oxoethyl)-28-[[5-[2-[2-[2-[2-[2-(3-amino-3-oxopropoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-2-oxopentyl]carbamoyl]-34,37-dibutyl-49,51-dihydroxy-43-(hydroxymethyl)-22-[(4-hydroxyphenyl)methyl]-40,46-bis(1H-indol-3-ylmethyl)-19,20,35,38-tetramethyl-48-methylidene-31-(2-methylpropyl)-2,6,9,15,18,21,24,30,33,36,39,42,45-tridecaoxo-7-(3H-pyrrol-4-ylmethyl)-26-thia-1,4,8,14,17,20,23,29,32,35,38,41,44,47-tetradecazatricyclo[47.3.0.010,14]dopentacontan-3-yl]propanoic acid is C=C1N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N(C)[C@@H](CCCC)C(=O)N(C)[C@@H](CCCC)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)NCC(=O)CCCOCCOCCOCCOCCOCCOCCC(N)=O)CSCC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N(C)[C@@H](C)C(=O)N[C@@H](CC(N)=O)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC2=CN=CC2)C(=O)CN[C@@H](CCC(=O)O)C(=O)N2C[C@H](O)C[C@]12O.

What is the InChIKey of 3-[(3S,7S,10S,16S,19S,22S,28R,31S,34S,37S,40S,43S,46S,49S,51R)-16-(2-amino-2-oxoethyl)-28-[[5-[2-[2-[2-[2-[2-(3-amino-3-oxopropoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-2-oxopentyl]carbamoyl]-34,37-dibutyl-49,51-dihydroxy-43-(hydroxymethyl)-22-[(4-hydroxyphenyl)methyl]-40,46-bis(1H-indol-3-ylmethyl)-19,20,35,38-tetramethyl-48-methylidene-31-(2-methylpropyl)-2,6,9,15,18,21,24,30,33,36,39,42,45-tridecaoxo-7-(3H-pyrrol-4-ylmethyl)-26-thia-1,4,8,14,17,20,23,29,32,35,38,41,44,47-tetradecazatricyclo[47.3.0.010,14]dopentacontan-3-yl]propanoic acid?

The InChIKey is NMMVXQVQTCKPMO-LPWPSEQASA-N. The full InChI is InChI=1S/C109H158N20O29S/c1-10-12-25-89-102(145)120-82(50-66(3)4)99(142)124-88(98(141)116-60-74(132)20-19-38-153-40-42-155-44-46-157-48-49-158-47-45-156-43-41-154-39-35-93(110)135)64-159-65-95(137)118-84(51-69-28-30-73(131)31-29-69)104(147)125(7)67(5)97(140)121-86(55-94(111)136)106(149)128-37-18-27-90(128)103(146)119-81(52-70-34-36-112-57-70)92(134)61-115-80(32-33-96(138)139)107(150)129-62-75(133)56-109(129,152)68(6)117-83(53-71-58-113-78-23-16-14-21-76(71)78)100(143)123-87(63-130)101(144)122-85(54-72-59-114-79-24-17-15-22-77(72)79)105(148)127(9)91(26-13-11-2)108(151)126(89)8/h14-17,21-24,28-31,36,57-59,66-67,75,80-91,113-115,117,130-131,133,152H,6,10-13,18-20,25-27,32-35,37-56,60-65H2,1-5,7-9H3,(H2,110,135)(H2,111,136)(H,116,141)(H,118,137)(H,119,146)(H,120,145)(H,121,140)(H,122,144)(H,123,143)(H,124,142)(H,138,139)/t67-,75+,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,109-/m0/s1.

What are the key properties of 3-[(3S,7S,10S,16S,19S,22S,28R,31S,34S,37S,40S,43S,46S,49S,51R)-16-(2-amino-2-oxoethyl)-28-[[5-[2-[2-[2-[2-[2-(3-amino-3-oxopropoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-2-oxopentyl]carbamoyl]-34,37-dibutyl-49,51-dihydroxy-43-(hydroxymethyl)-22-[(4-hydroxyphenyl)methyl]-40,46-bis(1H-indol-3-ylmethyl)-19,20,35,38-tetramethyl-48-methylidene-31-(2-methylpropyl)-2,6,9,15,18,21,24,30,33,36,39,42,45-tridecaoxo-7-(3H-pyrrol-4-ylmethyl)-26-thia-1,4,8,14,17,20,23,29,32,35,38,41,44,47-tetradecazatricyclo[47.3.0.010,14]dopentacontan-3-yl]propanoic acid?

3-[(3S,7S,10S,16S,19S,22S,28R,31S,34S,37S,40S,43S,46S,49S,51R)-16-(2-amino-2-oxoethyl)-28-[[5-[2-[2-[2-[2-[2-(3-amino-3-oxopropoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-2-oxopentyl]carbamoyl]-34,37-dibutyl-49,51-dihydroxy-43-(hydroxymethyl)-22-[(4-hydroxyphenyl)methyl]-40,46-bis(1H-indol-3-ylmethyl)-19,20,35,38-tetramethyl-48-methylidene-31-(2-methylpropyl)-2,6,9,15,18,21,24,30,33,36,39,42,45-tridecaoxo-7-(3H-pyrrol-4-ylmethyl)-26-thia-1,4,8,14,17,20,23,29,32,35,38,41,44,47-tetradecazatricyclo[47.3.0.010,14]dopentacontan-3-yl]propanoic acid has a molecular weight of 2244.64 g/mol, XLogP of -0.36, 47 rotatable bonds, 19 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3S,7S,10S,16S,19S,22S,28R,31S,34S,37S,40S,43S,46S,49S,51R)-16-(2-amino-2-oxoethyl)-28-[[5-[2-[2-[2-[2-[2-(3-amino-3-oxopropoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-2-oxopentyl]carbamoyl]-34,37-dibutyl-49,51-dihydroxy-43-(hydroxymethyl)-22-[(4-hydroxyphenyl)methyl]-40,46-bis(1H-indol-3-ylmethyl)-19,20,35,38-tetramethyl-48-methylidene-31-(2-methylpropyl)-2,6,9,15,18,21,24,30,33,36,39,42,45-tridecaoxo-7-(3H-pyrrol-4-ylmethyl)-26-thia-1,4,8,14,17,20,23,29,32,35,38,41,44,47-tetradecazatricyclo[47.3.0.010,14]dopentacontan-3-yl]propanoic acid is sourced from PubChem (CID 159823257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).