(6S,9S,18S,21S,24S,27S)-27-[[4-[(6S,9S,12S,15S,18S,21S,24R)-24-[3-[2-[2-[8-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-4-oxooctoxy]ethoxy]ethoxy]-2-oxopropyl]-18,21-bis(3-carbamimidamidopropyl)-12-(1-hydroxyethyl)-9-(hydroxymethyl)-15-methyl-8,11,14,17,20,23-hexaoxo-1,7,10,13,16,19,22,27,28-nonazabicyclo[24.2.1]nonacosa-26(29),27-dien-6-yl]-4-oxobutanoyl]amino]-21-(4-aminobutyl)-24-(3-amino-3-oxopropyl)-18-(1H-imidazol-4-ylmethyl)-8,14,17,20,23,26-hexaoxo-1,7,13,16,19,22,25,30,31-nonazatricyclo[27.2.1.09,13]dotriaconta-29(32),30-diene-6-carboxamide

C91H146N32O24S — CID 158751408

About (6S,9S,18S,21S,24S,27S)-27-[[4-[(6S,9S,12S,15S,18S,21S,24R)-24-[3-[2-[2-[8-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-4-oxooctoxy]ethoxy]ethoxy]-2-oxopropyl]-18,21-bis(3-carbamimidamidopropyl)-12-(1-hydroxyethyl)-9-(hydroxymethyl)-15-methyl-8,11,14,17,20,23-hexaoxo-1,7,10,13,16,19,22,27,28-nonazabicyclo[24.2.1]nonacosa-26(29),27-dien-6-yl]-4-oxobutanoyl]amino]-21-(4-aminobutyl)-24-(3-amino-3-oxopropyl)-18-(1H-imidazol-4-ylmethyl)-8,14,17,20,23,26-hexaoxo-1,7,13,16,19,22,25,30,31-nonazatricyclo[27.2.1.09,13]dotriaconta-29(32),30-diene-6-carboxamide

(6S,9S,18S,21S,24S,27S)-27-[[4-[(6S,9S,12S,15S,18S,21S,24R)-24-[3-[2-[2-[8-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-4-oxooctoxy]ethoxy]ethoxy]-2-oxopropyl]-18,21-bis(3-carbamimidamidopropyl)-12-(1-hydroxyethyl)-9-(hydroxymethyl)-15-methyl-8,11,14,17,20,23-hexaoxo-1,7,10,13,16,19,22,27,28-nonazabicyclo[24.2.1]nonacosa-26(29),27-dien-6-yl]-4-oxobutanoyl]amino]-21-(4-aminobutyl)-24-(3-amino-3-oxopropyl)-18-(1H-imidazol-4-ylmethyl)-8,14,17,20,23,26-hexaoxo-1,7,13,16,19,22,25,30,31-nonazatricyclo[27.2.1.09,13]dotriaconta-29(32),30-diene-6-carboxamide (PubChem CID 158751408) has the molecular formula C91H146N32O24S and a molecular weight of 2104.44 g/mol. Its IUPAC name is (6S,9S,18S,21S,24S,27S)-27-[[4-[(6S,9S,12S,15S,18S,21S,24R)-24-[3-[2-[2-[8-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-4-oxooctoxy]ethoxy]ethoxy]-2-oxopropyl]-18,21-bis(3-carbamimidamidopropyl)-12-(1-hydroxyethyl)-9-(hydroxymethyl)-15-methyl-8,11,14,17,20,23-hexaoxo-1,7,10,13,16,19,22,27,28-nonazabicyclo[24.2.1]nonacosa-26(29),27-dien-6-yl]-4-oxobutanoyl]amino]-21-(4-aminobutyl)-24-(3-amino-3-oxopropyl)-18-(1H-imidazol-4-ylmethyl)-8,14,17,20,23,26-hexaoxo-1,7,13,16,19,22,25,30,31-nonazatricyclo[27.2.1.09,13]dotriaconta-29(32),30-diene-6-carboxamide.

Molecular Properties

• Compound Name: (6S,9S,18S,21S,24S,27S)-27-[[4-[(6S,9S,12S,15S,18S,21S,24R)-24-[3-[2-[2-[8-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-4-oxooctoxy]ethoxy]ethoxy]-2-oxopropyl]-18,21-bis(3-carbamimidamidopropyl)-12-(1-hydroxyethyl)-9-(hydroxymethyl)-15-methyl-8,11,14,17,20,23-hexaoxo-1,7,10,13,16,19,22,27,28-nonazabicyclo[24.2.1]nonacosa-26(29),27-dien-6-yl]-4-oxobutanoyl]amino]-21-(4-aminobutyl)-24-(3-amino-3-oxopropyl)-18-(1H-imidazol-4-ylmethyl)-8,14,17,20,23,26-hexaoxo-1,7,13,16,19,22,25,30,31-nonazatricyclo[27.2.1.09,13]dotriaconta-29(32),30-diene-6-carboxamide
• PubChem CID: 158751408
• Molecular Formula: C91H146N32O24S
• Molecular Weight: 2104.44 g/mol
• Exact Mass: 2103.09
• IUPAC Name: (6S,9S,18S,21S,24S,27S)-27-[[4-[(6S,9S,12S,15S,18S,21S,24R)-24-[3-[2-[2-[8-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-4-oxooctoxy]ethoxy]ethoxy]-2-oxopropyl]-18,21-bis(3-carbamimidamidopropyl)-12-(1-hydroxyethyl)-9-(hydroxymethyl)-15-methyl-8,11,14,17,20,23-hexaoxo-1,7,10,13,16,19,22,27,28-nonazabicyclo[24.2.1]nonacosa-26(29),27-dien-6-yl]-4-oxobutanoyl]amino]-21-(4-aminobutyl)-24-(3-amino-3-oxopropyl)-18-(1H-imidazol-4-ylmethyl)-8,14,17,20,23,26-hexaoxo-1,7,13,16,19,22,25,30,31-nonazatricyclo[27.2.1.09,13]dotriaconta-29(32),30-diene-6-carboxamide
• SMILES: [H]/N=C(\N)NCCC[C@@H]1NC(=O)[C@@H](CC(=O)COCCOCCOCCCC(=O)CCCC[C@H]2SC[C@H]3NC(=O)N[C@H]32)Cc2cn(nn2)CCCC[C@@H](C(=O)CCC(=O)N[C@H]2Cc3cn(nn3)CCCC[C@@H](C(N)=O)NC(=O)[C@@H]3CCCN3C(=O)CNC(=O)[C@H](Cc3c[nH]cn3)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(N)=O)NC2=O)NC(=O)[C@H](CO)NC(=O)[C@H](C(C)O)NC(=O)[C@H](C)NC(=O)[C@H](CCCN/C(N)=N/[H])NC1=O
• InChI: InChI=1S/C91H146N32O24S/c1-51-78(133)115-75(52(2)125)88(143)113-67(47-124)86(141)106-59(70(128)25-27-73(130)105-66-42-56-46-122(120-118-56)32-10-7-18-60(77(94)132)107-87(142)69-22-13-33-123(69)74(131)44-102-80(135)65(41-54-43-99-50-103-54)112-83(138)61(19-5-8-28-92)109-84(139)64(111-85(66)140)24-26-72(93)129)17-6-9-31-121-45-55(117-119-121)39-53(79(134)108-63(21-12-30-101-90(97)98)82(137)110-62(81(136)104-51)20-11-29-100-89(95)96)40-58(127)48-147-38-37-146-36-35-145-34-14-16-57(126)15-3-4-23-71-76-68(49-148-71)114-91(144)116-76/h43,45-46,50-53,59-69,71,75-76,124-125H,3-42,44,47-49,92H2,1-2H3,(H2,93,129)(H2,94,132)(H,99,103)(H,102,135)(H,104,136)(H,105,130)(H,106,141)(H,107,142)(H,108,134)(H,109,139)(H,110,137)(H,111,140)(H,112,138)(H,113,143)(H,115,133)(H4,95,96,100)(H4,97,98,101)(H2,114,116,144)/t51-,52?,53+,59-,60-,61-,62-,63-,64-,65-,66-,67-,68+,69-,71+,75-,76+/m0/s1
• InChIKey: INNJIGUVCJMVGQ-DQVBINSOSA-N
• XLogP: -8.72
• TPSA: 856.10 Ų
• H-Bond Donors: 26
• H-Bond Acceptors: 35
• Rotatable Bonds: 44
• Heavy Atoms: 148
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2104.44
LogP ≤ 5	-8.72
H-Bond Donors ≤ 5	26
H-Bond Acceptors ≤ 10	35

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'biotin_analogue', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6S,9S,18S,21S,24S,27S)-27-[[4-[(6S,9S,12S,15S,18S,21S,24R)-24-[3-[2-[2-[8-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-4-oxooctoxy]ethoxy]ethoxy]-2-oxopropyl]-18,21-bis(3-carbamimidamidopropyl)-12-(1-hydroxyethyl)-9-(hydroxymethyl)-15-methyl-8,11,14,17,20,23-hexaoxo-1,7,10,13,16,19,22,27,28-nonazabicyclo[24.2.1]nonacosa-26(29),27-dien-6-yl]-4-oxobutanoyl]amino]-21-(4-aminobutyl)-24-(3-amino-3-oxopropyl)-18-(1H-imidazol-4-ylmethyl)-8,14,17,20,23,26-hexaoxo-1,7,13,16,19,22,25,30,31-nonazatricyclo[27.2.1.09,13]dotriaconta-29(32),30-diene-6-carboxamide?

The IUPAC name of (6S,9S,18S,21S,24S,27S)-27-[[4-[(6S,9S,12S,15S,18S,21S,24R)-24-[3-[2-[2-[8-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-4-oxooctoxy]ethoxy]ethoxy]-2-oxopropyl]-18,21-bis(3-carbamimidamidopropyl)-12-(1-hydroxyethyl)-9-(hydroxymethyl)-15-methyl-8,11,14,17,20,23-hexaoxo-1,7,10,13,16,19,22,27,28-nonazabicyclo[24.2.1]nonacosa-26(29),27-dien-6-yl]-4-oxobutanoyl]amino]-21-(4-aminobutyl)-24-(3-amino-3-oxopropyl)-18-(1H-imidazol-4-ylmethyl)-8,14,17,20,23,26-hexaoxo-1,7,13,16,19,22,25,30,31-nonazatricyclo[27.2.1.09,13]dotriaconta-29(32),30-diene-6-carboxamide (CID 158751408) is (6S,9S,18S,21S,24S,27S)-27-[[4-[(6S,9S,12S,15S,18S,21S,24R)-24-[3-[2-[2-[8-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-4-oxooctoxy]ethoxy]ethoxy]-2-oxopropyl]-18,21-bis(3-carbamimidamidopropyl)-12-(1-hydroxyethyl)-9-(hydroxymethyl)-15-methyl-8,11,14,17,20,23-hexaoxo-1,7,10,13,16,19,22,27,28-nonazabicyclo[24.2.1]nonacosa-26(29),27-dien-6-yl]-4-oxobutanoyl]amino]-21-(4-aminobutyl)-24-(3-amino-3-oxopropyl)-18-(1H-imidazol-4-ylmethyl)-8,14,17,20,23,26-hexaoxo-1,7,13,16,19,22,25,30,31-nonazatricyclo[27.2.1.09,13]dotriaconta-29(32),30-diene-6-carboxamide.

What is the SMILES notation for (6S,9S,18S,21S,24S,27S)-27-[[4-[(6S,9S,12S,15S,18S,21S,24R)-24-[3-[2-[2-[8-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-4-oxooctoxy]ethoxy]ethoxy]-2-oxopropyl]-18,21-bis(3-carbamimidamidopropyl)-12-(1-hydroxyethyl)-9-(hydroxymethyl)-15-methyl-8,11,14,17,20,23-hexaoxo-1,7,10,13,16,19,22,27,28-nonazabicyclo[24.2.1]nonacosa-26(29),27-dien-6-yl]-4-oxobutanoyl]amino]-21-(4-aminobutyl)-24-(3-amino-3-oxopropyl)-18-(1H-imidazol-4-ylmethyl)-8,14,17,20,23,26-hexaoxo-1,7,13,16,19,22,25,30,31-nonazatricyclo[27.2.1.09,13]dotriaconta-29(32),30-diene-6-carboxamide?

The canonical SMILES for (6S,9S,18S,21S,24S,27S)-27-[[4-[(6S,9S,12S,15S,18S,21S,24R)-24-[3-[2-[2-[8-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-4-oxooctoxy]ethoxy]ethoxy]-2-oxopropyl]-18,21-bis(3-carbamimidamidopropyl)-12-(1-hydroxyethyl)-9-(hydroxymethyl)-15-methyl-8,11,14,17,20,23-hexaoxo-1,7,10,13,16,19,22,27,28-nonazabicyclo[24.2.1]nonacosa-26(29),27-dien-6-yl]-4-oxobutanoyl]amino]-21-(4-aminobutyl)-24-(3-amino-3-oxopropyl)-18-(1H-imidazol-4-ylmethyl)-8,14,17,20,23,26-hexaoxo-1,7,13,16,19,22,25,30,31-nonazatricyclo[27.2.1.09,13]dotriaconta-29(32),30-diene-6-carboxamide is [H]/N=C(\N)NCCC[C@@H]1NC(=O)[C@@H](CC(=O)COCCOCCOCCCC(=O)CCCC[C@H]2SC[C@H]3NC(=O)N[C@H]32)Cc2cn(nn2)CCCC[C@@H](C(=O)CCC(=O)N[C@H]2Cc3cn(nn3)CCCC[C@@H](C(N)=O)NC(=O)[C@@H]3CCCN3C(=O)CNC(=O)[C@H](Cc3c[nH]cn3)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(N)=O)NC2=O)NC(=O)[C@H](CO)NC(=O)[C@H](C(C)O)NC(=O)[C@H](C)NC(=O)[C@H](CCCN/C(N)=N/[H])NC1=O.

What is the InChIKey of (6S,9S,18S,21S,24S,27S)-27-[[4-[(6S,9S,12S,15S,18S,21S,24R)-24-[3-[2-[2-[8-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-4-oxooctoxy]ethoxy]ethoxy]-2-oxopropyl]-18,21-bis(3-carbamimidamidopropyl)-12-(1-hydroxyethyl)-9-(hydroxymethyl)-15-methyl-8,11,14,17,20,23-hexaoxo-1,7,10,13,16,19,22,27,28-nonazabicyclo[24.2.1]nonacosa-26(29),27-dien-6-yl]-4-oxobutanoyl]amino]-21-(4-aminobutyl)-24-(3-amino-3-oxopropyl)-18-(1H-imidazol-4-ylmethyl)-8,14,17,20,23,26-hexaoxo-1,7,13,16,19,22,25,30,31-nonazatricyclo[27.2.1.09,13]dotriaconta-29(32),30-diene-6-carboxamide?

The InChIKey is INNJIGUVCJMVGQ-DQVBINSOSA-N. The full InChI is InChI=1S/C91H146N32O24S/c1-51-78(133)115-75(52(2)125)88(143)113-67(47-124)86(141)106-59(70(128)25-27-73(130)105-66-42-56-46-122(120-118-56)32-10-7-18-60(77(94)132)107-87(142)69-22-13-33-123(69)74(131)44-102-80(135)65(41-54-43-99-50-103-54)112-83(138)61(19-5-8-28-92)109-84(139)64(111-85(66)140)24-26-72(93)129)17-6-9-31-121-45-55(117-119-121)39-53(79(134)108-63(21-12-30-101-90(97)98)82(137)110-62(81(136)104-51)20-11-29-100-89(95)96)40-58(127)48-147-38-37-146-36-35-145-34-14-16-57(126)15-3-4-23-71-76-68(49-148-71)114-91(144)116-76/h43,45-46,50-53,59-69,71,75-76,124-125H,3-42,44,47-49,92H2,1-2H3,(H2,93,129)(H2,94,132)(H,99,103)(H,102,135)(H,104,136)(H,105,130)(H,106,141)(H,107,142)(H,108,134)(H,109,139)(H,110,137)(H,111,140)(H,112,138)(H,113,143)(H,115,133)(H4,95,96,100)(H4,97,98,101)(H2,114,116,144)/t51-,52?,53+,59-,60-,61-,62-,63-,64-,65-,66-,67-,68+,69-,71+,75-,76+/m0/s1.

What are the key properties of (6S,9S,18S,21S,24S,27S)-27-[[4-[(6S,9S,12S,15S,18S,21S,24R)-24-[3-[2-[2-[8-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-4-oxooctoxy]ethoxy]ethoxy]-2-oxopropyl]-18,21-bis(3-carbamimidamidopropyl)-12-(1-hydroxyethyl)-9-(hydroxymethyl)-15-methyl-8,11,14,17,20,23-hexaoxo-1,7,10,13,16,19,22,27,28-nonazabicyclo[24.2.1]nonacosa-26(29),27-dien-6-yl]-4-oxobutanoyl]amino]-21-(4-aminobutyl)-24-(3-amino-3-oxopropyl)-18-(1H-imidazol-4-ylmethyl)-8,14,17,20,23,26-hexaoxo-1,7,13,16,19,22,25,30,31-nonazatricyclo[27.2.1.09,13]dotriaconta-29(32),30-diene-6-carboxamide?

(6S,9S,18S,21S,24S,27S)-27-[[4-[(6S,9S,12S,15S,18S,21S,24R)-24-[3-[2-[2-[8-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-4-oxooctoxy]ethoxy]ethoxy]-2-oxopropyl]-18,21-bis(3-carbamimidamidopropyl)-12-(1-hydroxyethyl)-9-(hydroxymethyl)-15-methyl-8,11,14,17,20,23-hexaoxo-1,7,10,13,16,19,22,27,28-nonazabicyclo[24.2.1]nonacosa-26(29),27-dien-6-yl]-4-oxobutanoyl]amino]-21-(4-aminobutyl)-24-(3-amino-3-oxopropyl)-18-(1H-imidazol-4-ylmethyl)-8,14,17,20,23,26-hexaoxo-1,7,13,16,19,22,25,30,31-nonazatricyclo[27.2.1.09,13]dotriaconta-29(32),30-diene-6-carboxamide has a molecular weight of 2104.44 g/mol, XLogP of -8.72, 44 rotatable bonds, 26 hydrogen bond donors, and 35 hydrogen bond acceptors.

Where does this data come from?

All data for (6S,9S,18S,21S,24S,27S)-27-[[4-[(6S,9S,12S,15S,18S,21S,24R)-24-[3-[2-[2-[8-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-4-oxooctoxy]ethoxy]ethoxy]-2-oxopropyl]-18,21-bis(3-carbamimidamidopropyl)-12-(1-hydroxyethyl)-9-(hydroxymethyl)-15-methyl-8,11,14,17,20,23-hexaoxo-1,7,10,13,16,19,22,27,28-nonazabicyclo[24.2.1]nonacosa-26(29),27-dien-6-yl]-4-oxobutanoyl]amino]-21-(4-aminobutyl)-24-(3-amino-3-oxopropyl)-18-(1H-imidazol-4-ylmethyl)-8,14,17,20,23,26-hexaoxo-1,7,13,16,19,22,25,30,31-nonazatricyclo[27.2.1.09,13]dotriaconta-29(32),30-diene-6-carboxamide is sourced from PubChem (CID 158751408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).