2-[3-[[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S,50R)-15-(2-amino-2-oxoethyl)-27-[(2-amino-2-oxoethyl)carbamoyl]-33,36-dibutyl-50-hydroxy-21-[(4-hydroxyphenyl)methyl]-45-(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-3,30-bis(2-methylpropyl)-2,5,8,14,17,20,23,29,32,35,38,41,44,47-tetradecaoxo-42-[2-[[(2S,3R,4R)-2,3,4,5-tetrahydroxypentyl]amino]ethyl]-6-[[[(2S,3R,4R)-2,3,4,5-tetrahydroxypentyl]amino]methyl]-25-thia-1,4,7,13,16,19,22,28,31,34,37,40,43,46-tetradecazatricyclo[46.3.0.09,13]henpentacontan-39-yl]methyl]indol-1-yl]acetic acid

C101H151N21O29S — CID 169008279

About 2-[3-[[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S,50R)-15-(2-amino-2-oxoethyl)-27-[(2-amino-2-oxoethyl)carbamoyl]-33,36-dibutyl-50-hydroxy-21-[(4-hydroxyphenyl)methyl]-45-(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-3,30-bis(2-methylpropyl)-2,5,8,14,17,20,23,29,32,35,38,41,44,47-tetradecaoxo-42-[2-[[(2S,3R,4R)-2,3,4,5-tetrahydroxypentyl]amino]ethyl]-6-[[[(2S,3R,4R)-2,3,4,5-tetrahydroxypentyl]amino]methyl]-25-thia-1,4,7,13,16,19,22,28,31,34,37,40,43,46-tetradecazatricyclo[46.3.0.09,13]henpentacontan-39-yl]methyl]indol-1-yl]acetic acid

2-[3-[[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S,50R)-15-(2-amino-2-oxoethyl)-27-[(2-amino-2-oxoethyl)carbamoyl]-33,36-dibutyl-50-hydroxy-21-[(4-hydroxyphenyl)methyl]-45-(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-3,30-bis(2-methylpropyl)-2,5,8,14,17,20,23,29,32,35,38,41,44,47-tetradecaoxo-42-[2-[[(2S,3R,4R)-2,3,4,5-tetrahydroxypentyl]amino]ethyl]-6-[[[(2S,3R,4R)-2,3,4,5-tetrahydroxypentyl]amino]methyl]-25-thia-1,4,7,13,16,19,22,28,31,34,37,40,43,46-tetradecazatricyclo[46.3.0.09,13]henpentacontan-39-yl]methyl]indol-1-yl]acetic acid (PubChem CID 169008279) has the molecular formula C101H151N21O29S and a molecular weight of 2155.50 g/mol. Its IUPAC name is 2-[3-[[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S,50R)-15-(2-amino-2-oxoethyl)-27-[(2-amino-2-oxoethyl)carbamoyl]-33,36-dibutyl-50-hydroxy-21-[(4-hydroxyphenyl)methyl]-45-(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-3,30-bis(2-methylpropyl)-2,5,8,14,17,20,23,29,32,35,38,41,44,47-tetradecaoxo-42-[2-[[(2S,3R,4R)-2,3,4,5-tetrahydroxypentyl]amino]ethyl]-6-[[[(2S,3R,4R)-2,3,4,5-tetrahydroxypentyl]amino]methyl]-25-thia-1,4,7,13,16,19,22,28,31,34,37,40,43,46-tetradecazatricyclo[46.3.0.09,13]henpentacontan-39-yl]methyl]indol-1-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[3-[[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S,50R)-15-(2-amino-2-oxoethyl)-27-[(2-amino-2-oxoethyl)carbamoyl]-33,36-dibutyl-50-hydroxy-21-[(4-hydroxyphenyl)methyl]-45-(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-3,30-bis(2-methylpropyl)-2,5,8,14,17,20,23,29,32,35,38,41,44,47-tetradecaoxo-42-[2-[[(2S,3R,4R)-2,3,4,5-tetrahydroxypentyl]amino]ethyl]-6-[[[(2S,3R,4R)-2,3,4,5-tetrahydroxypentyl]amino]methyl]-25-thia-1,4,7,13,16,19,22,28,31,34,37,40,43,46-tetradecazatricyclo[46.3.0.09,13]henpentacontan-39-yl]methyl]indol-1-yl]acetic acid
• PubChem CID: 169008279
• Molecular Formula: C101H151N21O29S
• Molecular Weight: 2155.50 g/mol
• Exact Mass: 2154.07
• IUPAC Name: 2-[3-[[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S,50R)-15-(2-amino-2-oxoethyl)-27-[(2-amino-2-oxoethyl)carbamoyl]-33,36-dibutyl-50-hydroxy-21-[(4-hydroxyphenyl)methyl]-45-(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-3,30-bis(2-methylpropyl)-2,5,8,14,17,20,23,29,32,35,38,41,44,47-tetradecaoxo-42-[2-[[(2S,3R,4R)-2,3,4,5-tetrahydroxypentyl]amino]ethyl]-6-[[[(2S,3R,4R)-2,3,4,5-tetrahydroxypentyl]amino]methyl]-25-thia-1,4,7,13,16,19,22,28,31,34,37,40,43,46-tetradecazatricyclo[46.3.0.09,13]henpentacontan-39-yl]methyl]indol-1-yl]acetic acid
• SMILES: CCCC[C@H]1C(=O)N(C)[C@@H](CCCC)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)NCC(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](CNC[C@H](O)[C@@H](O)[C@H](O)CO)C(=O)N[C@@H](CC(C)C)C(=O)N2C[C@H](O)C[C@H]2C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCNC[C@H](O)[C@@H](O)[C@H](O)CO)C(=O)N[C@@H](Cc2cn(CC(=O)O)c3ccccc23)C(=O)N1C
• InChI: InChI=1S/C101H151N21O29S/c1-11-13-23-74-94(144)110-65(34-53(3)4)91(141)116-72(89(139)107-45-83(103)132)51-152-52-84(133)108-68(36-56-27-29-59(125)30-28-56)97(147)117(8)55(7)88(138)112-70(40-82(102)131)99(149)121-33-19-26-75(121)95(145)115-71(42-105-44-79(128)87(137)81(130)50-124)93(143)113-67(35-54(5)6)100(150)122-47-60(126)39-77(122)96(146)111-66(37-57-41-106-63-22-17-15-20-61(57)63)92(142)109-64(31-32-104-43-78(127)86(136)80(129)49-123)90(140)114-69(98(148)119(10)76(24-14-12-2)101(151)118(74)9)38-58-46-120(48-85(134)135)73-25-18-16-21-62(58)73/h15-18,20-22,25,27-30,41,46,53-55,60,64-72,74-81,86-87,104-106,123-130,136-137H,11-14,19,23-24,26,31-40,42-45,47-52H2,1-10H3,(H2,102,131)(H2,103,132)(H,107,139)(H,108,133)(H,109,142)(H,110,144)(H,111,146)(H,112,138)(H,113,143)(H,114,140)(H,115,145)(H,116,141)(H,134,135)/t55-,60+,64-,65-,66-,67-,68-,69-,70-,71-,72-,74-,75-,76-,77-,78-,79-,80+,81+,86+,87+/m0/s1
• InChIKey: DMZIURAKEHLPAP-YUOCPBLLSA-N
• XLogP: -6.83
• TPSA: 763.11 Ų
• H-Bond Donors: 26
• H-Bond Acceptors: 32
• Rotatable Bonds: 38
• Heavy Atoms: 152
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2155.50
LogP ≤ 5	-6.83
H-Bond Donors ≤ 5	26
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 2-[3-[[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S,50R)-15-(2-amino-2-oxoethyl)-27-[(2-amino-2-oxoethyl)carbamoyl]-33,36-dibutyl-50-hydroxy-21-[(4-hydroxyphenyl)methyl]-45-(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-3,30-bis(2-methylpropyl)-2,5,8,14,17,20,23,29,32,35,38,41,44,47-tetradecaoxo-42-[2-[[(2S,3R,4R)-2,3,4,5-tetrahydroxypentyl]amino]ethyl]-6-[[[(2S,3R,4R)-2,3,4,5-tetrahydroxypentyl]amino]methyl]-25-thia-1,4,7,13,16,19,22,28,31,34,37,40,43,46-tetradecazatricyclo[46.3.0.09,13]henpentacontan-39-yl]methyl]indol-1-yl]acetic acid?

The IUPAC name of 2-[3-[[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S,50R)-15-(2-amino-2-oxoethyl)-27-[(2-amino-2-oxoethyl)carbamoyl]-33,36-dibutyl-50-hydroxy-21-[(4-hydroxyphenyl)methyl]-45-(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-3,30-bis(2-methylpropyl)-2,5,8,14,17,20,23,29,32,35,38,41,44,47-tetradecaoxo-42-[2-[[(2S,3R,4R)-2,3,4,5-tetrahydroxypentyl]amino]ethyl]-6-[[[(2S,3R,4R)-2,3,4,5-tetrahydroxypentyl]amino]methyl]-25-thia-1,4,7,13,16,19,22,28,31,34,37,40,43,46-tetradecazatricyclo[46.3.0.09,13]henpentacontan-39-yl]methyl]indol-1-yl]acetic acid (CID 169008279) is 2-[3-[[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S,50R)-15-(2-amino-2-oxoethyl)-27-[(2-amino-2-oxoethyl)carbamoyl]-33,36-dibutyl-50-hydroxy-21-[(4-hydroxyphenyl)methyl]-45-(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-3,30-bis(2-methylpropyl)-2,5,8,14,17,20,23,29,32,35,38,41,44,47-tetradecaoxo-42-[2-[[(2S,3R,4R)-2,3,4,5-tetrahydroxypentyl]amino]ethyl]-6-[[[(2S,3R,4R)-2,3,4,5-tetrahydroxypentyl]amino]methyl]-25-thia-1,4,7,13,16,19,22,28,31,34,37,40,43,46-tetradecazatricyclo[46.3.0.09,13]henpentacontan-39-yl]methyl]indol-1-yl]acetic acid.

What is the SMILES notation for 2-[3-[[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S,50R)-15-(2-amino-2-oxoethyl)-27-[(2-amino-2-oxoethyl)carbamoyl]-33,36-dibutyl-50-hydroxy-21-[(4-hydroxyphenyl)methyl]-45-(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-3,30-bis(2-methylpropyl)-2,5,8,14,17,20,23,29,32,35,38,41,44,47-tetradecaoxo-42-[2-[[(2S,3R,4R)-2,3,4,5-tetrahydroxypentyl]amino]ethyl]-6-[[[(2S,3R,4R)-2,3,4,5-tetrahydroxypentyl]amino]methyl]-25-thia-1,4,7,13,16,19,22,28,31,34,37,40,43,46-tetradecazatricyclo[46.3.0.09,13]henpentacontan-39-yl]methyl]indol-1-yl]acetic acid?

The canonical SMILES for 2-[3-[[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S,50R)-15-(2-amino-2-oxoethyl)-27-[(2-amino-2-oxoethyl)carbamoyl]-33,36-dibutyl-50-hydroxy-21-[(4-hydroxyphenyl)methyl]-45-(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-3,30-bis(2-methylpropyl)-2,5,8,14,17,20,23,29,32,35,38,41,44,47-tetradecaoxo-42-[2-[[(2S,3R,4R)-2,3,4,5-tetrahydroxypentyl]amino]ethyl]-6-[[[(2S,3R,4R)-2,3,4,5-tetrahydroxypentyl]amino]methyl]-25-thia-1,4,7,13,16,19,22,28,31,34,37,40,43,46-tetradecazatricyclo[46.3.0.09,13]henpentacontan-39-yl]methyl]indol-1-yl]acetic acid is CCCC[C@H]1C(=O)N(C)[C@@H](CCCC)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)NCC(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](CNC[C@H](O)[C@@H](O)[C@H](O)CO)C(=O)N[C@@H](CC(C)C)C(=O)N2C[C@H](O)C[C@H]2C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCNC[C@H](O)[C@@H](O)[C@H](O)CO)C(=O)N[C@@H](Cc2cn(CC(=O)O)c3ccccc23)C(=O)N1C.

What is the InChIKey of 2-[3-[[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S,50R)-15-(2-amino-2-oxoethyl)-27-[(2-amino-2-oxoethyl)carbamoyl]-33,36-dibutyl-50-hydroxy-21-[(4-hydroxyphenyl)methyl]-45-(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-3,30-bis(2-methylpropyl)-2,5,8,14,17,20,23,29,32,35,38,41,44,47-tetradecaoxo-42-[2-[[(2S,3R,4R)-2,3,4,5-tetrahydroxypentyl]amino]ethyl]-6-[[[(2S,3R,4R)-2,3,4,5-tetrahydroxypentyl]amino]methyl]-25-thia-1,4,7,13,16,19,22,28,31,34,37,40,43,46-tetradecazatricyclo[46.3.0.09,13]henpentacontan-39-yl]methyl]indol-1-yl]acetic acid?

The InChIKey is DMZIURAKEHLPAP-YUOCPBLLSA-N. The full InChI is InChI=1S/C101H151N21O29S/c1-11-13-23-74-94(144)110-65(34-53(3)4)91(141)116-72(89(139)107-45-83(103)132)51-152-52-84(133)108-68(36-56-27-29-59(125)30-28-56)97(147)117(8)55(7)88(138)112-70(40-82(102)131)99(149)121-33-19-26-75(121)95(145)115-71(42-105-44-79(128)87(137)81(130)50-124)93(143)113-67(35-54(5)6)100(150)122-47-60(126)39-77(122)96(146)111-66(37-57-41-106-63-22-17-15-20-61(57)63)92(142)109-64(31-32-104-43-78(127)86(136)80(129)49-123)90(140)114-69(98(148)119(10)76(24-14-12-2)101(151)118(74)9)38-58-46-120(48-85(134)135)73-25-18-16-21-62(58)73/h15-18,20-22,25,27-30,41,46,53-55,60,64-72,74-81,86-87,104-106,123-130,136-137H,11-14,19,23-24,26,31-40,42-45,47-52H2,1-10H3,(H2,102,131)(H2,103,132)(H,107,139)(H,108,133)(H,109,142)(H,110,144)(H,111,146)(H,112,138)(H,113,143)(H,114,140)(H,115,145)(H,116,141)(H,134,135)/t55-,60+,64-,65-,66-,67-,68-,69-,70-,71-,72-,74-,75-,76-,77-,78-,79-,80+,81+,86+,87+/m0/s1.

What are the key properties of 2-[3-[[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S,50R)-15-(2-amino-2-oxoethyl)-27-[(2-amino-2-oxoethyl)carbamoyl]-33,36-dibutyl-50-hydroxy-21-[(4-hydroxyphenyl)methyl]-45-(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-3,30-bis(2-methylpropyl)-2,5,8,14,17,20,23,29,32,35,38,41,44,47-tetradecaoxo-42-[2-[[(2S,3R,4R)-2,3,4,5-tetrahydroxypentyl]amino]ethyl]-6-[[[(2S,3R,4R)-2,3,4,5-tetrahydroxypentyl]amino]methyl]-25-thia-1,4,7,13,16,19,22,28,31,34,37,40,43,46-tetradecazatricyclo[46.3.0.09,13]henpentacontan-39-yl]methyl]indol-1-yl]acetic acid?

2-[3-[[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S,50R)-15-(2-amino-2-oxoethyl)-27-[(2-amino-2-oxoethyl)carbamoyl]-33,36-dibutyl-50-hydroxy-21-[(4-hydroxyphenyl)methyl]-45-(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-3,30-bis(2-methylpropyl)-2,5,8,14,17,20,23,29,32,35,38,41,44,47-tetradecaoxo-42-[2-[[(2S,3R,4R)-2,3,4,5-tetrahydroxypentyl]amino]ethyl]-6-[[[(2S,3R,4R)-2,3,4,5-tetrahydroxypentyl]amino]methyl]-25-thia-1,4,7,13,16,19,22,28,31,34,37,40,43,46-tetradecazatricyclo[46.3.0.09,13]henpentacontan-39-yl]methyl]indol-1-yl]acetic acid has a molecular weight of 2155.50 g/mol, XLogP of -6.83, 38 rotatable bonds, 26 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S,50R)-15-(2-amino-2-oxoethyl)-27-[(2-amino-2-oxoethyl)carbamoyl]-33,36-dibutyl-50-hydroxy-21-[(4-hydroxyphenyl)methyl]-45-(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-3,30-bis(2-methylpropyl)-2,5,8,14,17,20,23,29,32,35,38,41,44,47-tetradecaoxo-42-[2-[[(2S,3R,4R)-2,3,4,5-tetrahydroxypentyl]amino]ethyl]-6-[[[(2S,3R,4R)-2,3,4,5-tetrahydroxypentyl]amino]methyl]-25-thia-1,4,7,13,16,19,22,28,31,34,37,40,43,46-tetradecazatricyclo[46.3.0.09,13]henpentacontan-39-yl]methyl]indol-1-yl]acetic acid is sourced from PubChem (CID 169008279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).