2-[(1R,4S,8R,10S,13S,16S,34S)-34-[(2S)-butan-2-yl]-21-[5-[[[[4-[[(1R,4S,8R,10S,13S,16R,34S)-34-[(2S)-butan-2-yl]-4-(carboxymethyl)-13-(3,4-dihydroxybutan-2-yl)-8-hydroxy-2,5,11,14,27,30,33,36,39-nonaoxo-27λ4-thia-6,12,25,29,32,35,38-heptazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-21-yl]amino]-4-oxobutyl]amino]-[4-(2,5-dioxopyrrol-1-yl)butyl]phosphoryl]amino]-2-oxopentyl]-13-(3,4-dihydroxybutan-2-yl)-8-hydroxy-2,5,11,14,27,30,33,36,39-nonaoxo-27λ4-thia-6,12,25,29,32,35,38-heptazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-4-yl]acetic acid

C99H135N18O33PS2 — CID 158928587

About 2-[(1R,4S,8R,10S,13S,16S,34S)-34-[(2S)-butan-2-yl]-21-[5-[[[[4-[[(1R,4S,8R,10S,13S,16R,34S)-34-[(2S)-butan-2-yl]-4-(carboxymethyl)-13-(3,4-dihydroxybutan-2-yl)-8-hydroxy-2,5,11,14,27,30,33,36,39-nonaoxo-27λ4-thia-6,12,25,29,32,35,38-heptazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-21-yl]amino]-4-oxobutyl]amino]-[4-(2,5-dioxopyrrol-1-yl)butyl]phosphoryl]amino]-2-oxopentyl]-13-(3,4-dihydroxybutan-2-yl)-8-hydroxy-2,5,11,14,27,30,33,36,39-nonaoxo-27λ4-thia-6,12,25,29,32,35,38-heptazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-4-yl]acetic acid

2-[(1R,4S,8R,10S,13S,16S,34S)-34-[(2S)-butan-2-yl]-21-[5-[[[[4-[[(1R,4S,8R,10S,13S,16R,34S)-34-[(2S)-butan-2-yl]-4-(carboxymethyl)-13-(3,4-dihydroxybutan-2-yl)-8-hydroxy-2,5,11,14,27,30,33,36,39-nonaoxo-27λ4-thia-6,12,25,29,32,35,38-heptazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-21-yl]amino]-4-oxobutyl]amino]-[4-(2,5-dioxopyrrol-1-yl)butyl]phosphoryl]amino]-2-oxopentyl]-13-(3,4-dihydroxybutan-2-yl)-8-hydroxy-2,5,11,14,27,30,33,36,39-nonaoxo-27λ4-thia-6,12,25,29,32,35,38-heptazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-4-yl]acetic acid (PubChem CID 158928587) has the molecular formula C99H135N18O33PS2 and a molecular weight of 2200.37 g/mol. Its IUPAC name is 2-[(1R,4S,8R,10S,13S,16S,34S)-34-[(2S)-butan-2-yl]-21-[5-[[[[4-[[(1R,4S,8R,10S,13S,16R,34S)-34-[(2S)-butan-2-yl]-4-(carboxymethyl)-13-(3,4-dihydroxybutan-2-yl)-8-hydroxy-2,5,11,14,27,30,33,36,39-nonaoxo-27λ4-thia-6,12,25,29,32,35,38-heptazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-21-yl]amino]-4-oxobutyl]amino]-[4-(2,5-dioxopyrrol-1-yl)butyl]phosphoryl]amino]-2-oxopentyl]-13-(3,4-dihydroxybutan-2-yl)-8-hydroxy-2,5,11,14,27,30,33,36,39-nonaoxo-27λ4-thia-6,12,25,29,32,35,38-heptazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-4-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(1R,4S,8R,10S,13S,16S,34S)-34-[(2S)-butan-2-yl]-21-[5-[[[[4-[[(1R,4S,8R,10S,13S,16R,34S)-34-[(2S)-butan-2-yl]-4-(carboxymethyl)-13-(3,4-dihydroxybutan-2-yl)-8-hydroxy-2,5,11,14,27,30,33,36,39-nonaoxo-27λ4-thia-6,12,25,29,32,35,38-heptazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-21-yl]amino]-4-oxobutyl]amino]-[4-(2,5-dioxopyrrol-1-yl)butyl]phosphoryl]amino]-2-oxopentyl]-13-(3,4-dihydroxybutan-2-yl)-8-hydroxy-2,5,11,14,27,30,33,36,39-nonaoxo-27λ4-thia-6,12,25,29,32,35,38-heptazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-4-yl]acetic acid
• PubChem CID: 158928587
• Molecular Formula: C99H135N18O33PS2
• Molecular Weight: 2200.37 g/mol
• Exact Mass: 2198.86
• IUPAC Name: 2-[(1R,4S,8R,10S,13S,16S,34S)-34-[(2S)-butan-2-yl]-21-[5-[[[[4-[[(1R,4S,8R,10S,13S,16R,34S)-34-[(2S)-butan-2-yl]-4-(carboxymethyl)-13-(3,4-dihydroxybutan-2-yl)-8-hydroxy-2,5,11,14,27,30,33,36,39-nonaoxo-27λ4-thia-6,12,25,29,32,35,38-heptazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-21-yl]amino]-4-oxobutyl]amino]-[4-(2,5-dioxopyrrol-1-yl)butyl]phosphoryl]amino]-2-oxopentyl]-13-(3,4-dihydroxybutan-2-yl)-8-hydroxy-2,5,11,14,27,30,33,36,39-nonaoxo-27λ4-thia-6,12,25,29,32,35,38-heptazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-4-yl]acetic acid
• SMILES: CC[C@H](C)[C@@H]1NC(=O)CNC(=O)[C@@H]2CC(=O)[C@H](C(C)C(O)CO)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@H](CC(=O)O)CC(=O)[C@H](CS(=O)c3[nH]c4ccc(CC(=O)CCCNP(=O)(CCCCN5C(=O)C=CC5=O)NCCCC(=O)Nc5ccc6[nH]c7c(c6c5)C[C@@H]5CC(=O)[C@H](C(C)C(O)CO)NC(=O)[C@@H]6C[C@@H](O)CN6C(=O)[C@H](CC(=O)O)CC(=O)[C@H](CS7=O)NC(=O)CNC(=O)[C@H]([C@@H](C)CC)NC(=O)CNC5=O)cc4c3C2)NC(=O)CNC1=O
• InChI: InChI=1S/C99H135N18O33PS2/c1-7-48(3)86-94(144)102-38-78(130)107-67-46-152(149)96-63(27-53(90(140)100-40-80(132)111-86)29-73(125)88(50(5)75(127)44-118)113-92(142)69-36-59(121)42-116(69)98(146)55(31-71(67)123)33-84(136)137)61-26-52(15-17-65(61)109-96)25-58(120)13-11-21-104-151(148,24-10-9-23-115-82(134)19-20-83(115)135)105-22-12-14-77(129)106-57-16-18-66-62(35-57)64-28-54-30-74(126)89(51(6)76(128)45-119)114-93(143)70-37-60(122)43-117(70)99(147)56(34-85(138)139)32-72(124)68(47-153(150)97(64)110-66)108-79(131)39-103-95(145)87(49(4)8-2)112-81(133)41-101-91(54)141/h15-20,26,35,48-51,53-56,59-60,67-70,75-76,86-89,109-110,118-119,121-122,127-128H,7-14,21-25,27-34,36-47H2,1-6H3,(H,100,140)(H,101,141)(H,102,144)(H,103,145)(H,106,129)(H,107,130)(H,108,131)(H,111,132)(H,112,133)(H,113,142)(H,114,143)(H,136,137)(H,138,139)(H2,104,105,148)/t48-,49-,50?,51?,53-,54+,55-,56-,59+,60+,67-,68-,69-,70-,75?,76?,86-,87-,88-,89-,151?,152?,153?/m0/s1
• InChIKey: XFRQHCQPWIVGIX-IHNWGNSJSA-N
• XLogP: -4.99
• TPSA: 786.28 Ų
• H-Bond Donors: 23
• H-Bond Acceptors: 31
• Rotatable Bonds: 32
• Heavy Atoms: 153
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2200.37
LogP ≤ 5	-4.99
H-Bond Donors ≤ 5	23
H-Bond Acceptors ≤ 10	31

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(1R,4S,8R,10S,13S,16S,34S)-34-[(2S)-butan-2-yl]-21-[5-[[[[4-[[(1R,4S,8R,10S,13S,16R,34S)-34-[(2S)-butan-2-yl]-4-(carboxymethyl)-13-(3,4-dihydroxybutan-2-yl)-8-hydroxy-2,5,11,14,27,30,33,36,39-nonaoxo-27λ4-thia-6,12,25,29,32,35,38-heptazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-21-yl]amino]-4-oxobutyl]amino]-[4-(2,5-dioxopyrrol-1-yl)butyl]phosphoryl]amino]-2-oxopentyl]-13-(3,4-dihydroxybutan-2-yl)-8-hydroxy-2,5,11,14,27,30,33,36,39-nonaoxo-27λ4-thia-6,12,25,29,32,35,38-heptazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-4-yl]acetic acid?

The IUPAC name of 2-[(1R,4S,8R,10S,13S,16S,34S)-34-[(2S)-butan-2-yl]-21-[5-[[[[4-[[(1R,4S,8R,10S,13S,16R,34S)-34-[(2S)-butan-2-yl]-4-(carboxymethyl)-13-(3,4-dihydroxybutan-2-yl)-8-hydroxy-2,5,11,14,27,30,33,36,39-nonaoxo-27λ4-thia-6,12,25,29,32,35,38-heptazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-21-yl]amino]-4-oxobutyl]amino]-[4-(2,5-dioxopyrrol-1-yl)butyl]phosphoryl]amino]-2-oxopentyl]-13-(3,4-dihydroxybutan-2-yl)-8-hydroxy-2,5,11,14,27,30,33,36,39-nonaoxo-27λ4-thia-6,12,25,29,32,35,38-heptazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-4-yl]acetic acid (CID 158928587) is 2-[(1R,4S,8R,10S,13S,16S,34S)-34-[(2S)-butan-2-yl]-21-[5-[[[[4-[[(1R,4S,8R,10S,13S,16R,34S)-34-[(2S)-butan-2-yl]-4-(carboxymethyl)-13-(3,4-dihydroxybutan-2-yl)-8-hydroxy-2,5,11,14,27,30,33,36,39-nonaoxo-27λ4-thia-6,12,25,29,32,35,38-heptazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-21-yl]amino]-4-oxobutyl]amino]-[4-(2,5-dioxopyrrol-1-yl)butyl]phosphoryl]amino]-2-oxopentyl]-13-(3,4-dihydroxybutan-2-yl)-8-hydroxy-2,5,11,14,27,30,33,36,39-nonaoxo-27λ4-thia-6,12,25,29,32,35,38-heptazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-4-yl]acetic acid.

What is the SMILES notation for 2-[(1R,4S,8R,10S,13S,16S,34S)-34-[(2S)-butan-2-yl]-21-[5-[[[[4-[[(1R,4S,8R,10S,13S,16R,34S)-34-[(2S)-butan-2-yl]-4-(carboxymethyl)-13-(3,4-dihydroxybutan-2-yl)-8-hydroxy-2,5,11,14,27,30,33,36,39-nonaoxo-27λ4-thia-6,12,25,29,32,35,38-heptazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-21-yl]amino]-4-oxobutyl]amino]-[4-(2,5-dioxopyrrol-1-yl)butyl]phosphoryl]amino]-2-oxopentyl]-13-(3,4-dihydroxybutan-2-yl)-8-hydroxy-2,5,11,14,27,30,33,36,39-nonaoxo-27λ4-thia-6,12,25,29,32,35,38-heptazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-4-yl]acetic acid?

The canonical SMILES for 2-[(1R,4S,8R,10S,13S,16S,34S)-34-[(2S)-butan-2-yl]-21-[5-[[[[4-[[(1R,4S,8R,10S,13S,16R,34S)-34-[(2S)-butan-2-yl]-4-(carboxymethyl)-13-(3,4-dihydroxybutan-2-yl)-8-hydroxy-2,5,11,14,27,30,33,36,39-nonaoxo-27λ4-thia-6,12,25,29,32,35,38-heptazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-21-yl]amino]-4-oxobutyl]amino]-[4-(2,5-dioxopyrrol-1-yl)butyl]phosphoryl]amino]-2-oxopentyl]-13-(3,4-dihydroxybutan-2-yl)-8-hydroxy-2,5,11,14,27,30,33,36,39-nonaoxo-27λ4-thia-6,12,25,29,32,35,38-heptazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-4-yl]acetic acid is CC[C@H](C)[C@@H]1NC(=O)CNC(=O)[C@@H]2CC(=O)[C@H](C(C)C(O)CO)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@H](CC(=O)O)CC(=O)[C@H](CS(=O)c3[nH]c4ccc(CC(=O)CCCNP(=O)(CCCCN5C(=O)C=CC5=O)NCCCC(=O)Nc5ccc6[nH]c7c(c6c5)C[C@@H]5CC(=O)[C@H](C(C)C(O)CO)NC(=O)[C@@H]6C[C@@H](O)CN6C(=O)[C@H](CC(=O)O)CC(=O)[C@H](CS7=O)NC(=O)CNC(=O)[C@H]([C@@H](C)CC)NC(=O)CNC5=O)cc4c3C2)NC(=O)CNC1=O.

What is the InChIKey of 2-[(1R,4S,8R,10S,13S,16S,34S)-34-[(2S)-butan-2-yl]-21-[5-[[[[4-[[(1R,4S,8R,10S,13S,16R,34S)-34-[(2S)-butan-2-yl]-4-(carboxymethyl)-13-(3,4-dihydroxybutan-2-yl)-8-hydroxy-2,5,11,14,27,30,33,36,39-nonaoxo-27λ4-thia-6,12,25,29,32,35,38-heptazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-21-yl]amino]-4-oxobutyl]amino]-[4-(2,5-dioxopyrrol-1-yl)butyl]phosphoryl]amino]-2-oxopentyl]-13-(3,4-dihydroxybutan-2-yl)-8-hydroxy-2,5,11,14,27,30,33,36,39-nonaoxo-27λ4-thia-6,12,25,29,32,35,38-heptazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-4-yl]acetic acid?

The InChIKey is XFRQHCQPWIVGIX-IHNWGNSJSA-N. The full InChI is InChI=1S/C99H135N18O33PS2/c1-7-48(3)86-94(144)102-38-78(130)107-67-46-152(149)96-63(27-53(90(140)100-40-80(132)111-86)29-73(125)88(50(5)75(127)44-118)113-92(142)69-36-59(121)42-116(69)98(146)55(31-71(67)123)33-84(136)137)61-26-52(15-17-65(61)109-96)25-58(120)13-11-21-104-151(148,24-10-9-23-115-82(134)19-20-83(115)135)105-22-12-14-77(129)106-57-16-18-66-62(35-57)64-28-54-30-74(126)89(51(6)76(128)45-119)114-93(143)70-37-60(122)43-117(70)99(147)56(34-85(138)139)32-72(124)68(47-153(150)97(64)110-66)108-79(131)39-103-95(145)87(49(4)8-2)112-81(133)41-101-91(54)141/h15-20,26,35,48-51,53-56,59-60,67-70,75-76,86-89,109-110,118-119,121-122,127-128H,7-14,21-25,27-34,36-47H2,1-6H3,(H,100,140)(H,101,141)(H,102,144)(H,103,145)(H,106,129)(H,107,130)(H,108,131)(H,111,132)(H,112,133)(H,113,142)(H,114,143)(H,136,137)(H,138,139)(H2,104,105,148)/t48-,49-,50?,51?,53-,54+,55-,56-,59+,60+,67-,68-,69-,70-,75?,76?,86-,87-,88-,89-,151?,152?,153?/m0/s1.

What are the key properties of 2-[(1R,4S,8R,10S,13S,16S,34S)-34-[(2S)-butan-2-yl]-21-[5-[[[[4-[[(1R,4S,8R,10S,13S,16R,34S)-34-[(2S)-butan-2-yl]-4-(carboxymethyl)-13-(3,4-dihydroxybutan-2-yl)-8-hydroxy-2,5,11,14,27,30,33,36,39-nonaoxo-27λ4-thia-6,12,25,29,32,35,38-heptazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-21-yl]amino]-4-oxobutyl]amino]-[4-(2,5-dioxopyrrol-1-yl)butyl]phosphoryl]amino]-2-oxopentyl]-13-(3,4-dihydroxybutan-2-yl)-8-hydroxy-2,5,11,14,27,30,33,36,39-nonaoxo-27λ4-thia-6,12,25,29,32,35,38-heptazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-4-yl]acetic acid?

2-[(1R,4S,8R,10S,13S,16S,34S)-34-[(2S)-butan-2-yl]-21-[5-[[[[4-[[(1R,4S,8R,10S,13S,16R,34S)-34-[(2S)-butan-2-yl]-4-(carboxymethyl)-13-(3,4-dihydroxybutan-2-yl)-8-hydroxy-2,5,11,14,27,30,33,36,39-nonaoxo-27λ4-thia-6,12,25,29,32,35,38-heptazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-21-yl]amino]-4-oxobutyl]amino]-[4-(2,5-dioxopyrrol-1-yl)butyl]phosphoryl]amino]-2-oxopentyl]-13-(3,4-dihydroxybutan-2-yl)-8-hydroxy-2,5,11,14,27,30,33,36,39-nonaoxo-27λ4-thia-6,12,25,29,32,35,38-heptazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-4-yl]acetic acid has a molecular weight of 2200.37 g/mol, XLogP of -4.99, 32 rotatable bonds, 23 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1R,4S,8R,10S,13S,16S,34S)-34-[(2S)-butan-2-yl]-21-[5-[[[[4-[[(1R,4S,8R,10S,13S,16R,34S)-34-[(2S)-butan-2-yl]-4-(carboxymethyl)-13-(3,4-dihydroxybutan-2-yl)-8-hydroxy-2,5,11,14,27,30,33,36,39-nonaoxo-27λ4-thia-6,12,25,29,32,35,38-heptazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-21-yl]amino]-4-oxobutyl]amino]-[4-(2,5-dioxopyrrol-1-yl)butyl]phosphoryl]amino]-2-oxopentyl]-13-(3,4-dihydroxybutan-2-yl)-8-hydroxy-2,5,11,14,27,30,33,36,39-nonaoxo-27λ4-thia-6,12,25,29,32,35,38-heptazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-4-yl]acetic acid is sourced from PubChem (CID 158928587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).