(6S,9R,12S,18S,21R,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-[3-(diaminomethylideneamino)propyl]-12-[(4-hydroxyphenyl)methyl]-9-(1H-indol-3-ylmethyl)-21-(2-methylpropyl)-8,11,14,17,20,23-hexaoxo-1,7,10,16,22,27,28-heptazabicyclo[24.2.1]nonacosa-26(29),27-diene-6-carboxamide;ethane

C69H102N14O14S — CID 159886509

About (6S,9R,12S,18S,21R,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-[3-(diaminomethylideneamino)propyl]-12-[(4-hydroxyphenyl)methyl]-9-(1H-indol-3-ylmethyl)-21-(2-methylpropyl)-8,11,14,17,20,23-hexaoxo-1,7,10,16,22,27,28-heptazabicyclo[24.2.1]nonacosa-26(29),27-diene-6-carboxamide;ethane

(6S,9R,12S,18S,21R,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-[3-(diaminomethylideneamino)propyl]-12-[(4-hydroxyphenyl)methyl]-9-(1H-indol-3-ylmethyl)-21-(2-methylpropyl)-8,11,14,17,20,23-hexaoxo-1,7,10,16,22,27,28-heptazabicyclo[24.2.1]nonacosa-26(29),27-diene-6-carboxamide;ethane (PubChem CID 159886509) has the molecular formula C69H102N14O14S and a molecular weight of 1383.73 g/mol. Its IUPAC name is (6S,9R,12S,18S,21R,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-[3-(diaminomethylideneamino)propyl]-12-[(4-hydroxyphenyl)methyl]-9-(1H-indol-3-ylmethyl)-21-(2-methylpropyl)-8,11,14,17,20,23-hexaoxo-1,7,10,16,22,27,28-heptazabicyclo[24.2.1]nonacosa-26(29),27-diene-6-carboxamide;ethane.

Molecular Properties

• Compound Name: (6S,9R,12S,18S,21R,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-[3-(diaminomethylideneamino)propyl]-12-[(4-hydroxyphenyl)methyl]-9-(1H-indol-3-ylmethyl)-21-(2-methylpropyl)-8,11,14,17,20,23-hexaoxo-1,7,10,16,22,27,28-heptazabicyclo[24.2.1]nonacosa-26(29),27-diene-6-carboxamide;ethane
• PubChem CID: 159886509
• Molecular Formula: C69H102N14O14S
• Molecular Weight: 1383.73 g/mol
• Exact Mass: 1382.74
• IUPAC Name: (6S,9R,12S,18S,21R,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-[3-(diaminomethylideneamino)propyl]-12-[(4-hydroxyphenyl)methyl]-9-(1H-indol-3-ylmethyl)-21-(2-methylpropyl)-8,11,14,17,20,23-hexaoxo-1,7,10,16,22,27,28-heptazabicyclo[24.2.1]nonacosa-26(29),27-diene-6-carboxamide;ethane
• SMILES: CC.CC(C)C[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(N)=O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](Cc2ccc(O)cc2)CC(=O)CNC(=O)[C@@H](CCCN=C(N)N)CC1=O
• InChI: InChI=1S/C67H96N14O14S.C2H6/c1-41(2)29-55-58(86)35-43(11-9-22-71-66(69)70)62(88)73-37-50(84)32-44(30-42-18-20-49(83)21-19-42)63(89)76-56(34-46-36-72-53-15-5-4-14-52(46)53)65(91)74-54(61(68)87)16-7-8-23-81-38-47(79-80-81)31-45(64(90)75-55)33-51(85)39-95-28-27-94-26-25-93-24-10-13-48(82)12-3-6-17-59-60-57(40-96-59)77-67(92)78-60;1-2/h4-5,14-15,18-21,36,38,41,43-45,54-57,59-60,72,83H,3,6-13,16-17,22-35,37,39-40H2,1-2H3,(H2,68,87)(H,73,88)(H,74,91)(H,75,90)(H,76,89)(H4,69,70,71)(H2,77,78,92);1-2H3/t43-,44-,45+,54-,55+,56+,57+,59+,60+;/m0./s1
• InChIKey: NUEYNNXUDDYCLE-ZHYHIGFXSA-N
• XLogP: 3.71
• TPSA: 427.72 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 19
• Rotatable Bonds: 30
• Heavy Atoms: 98
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1383.73
LogP ≤ 5	3.71
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	19

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,9R,12S,18S,21R,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-[3-(diaminomethylideneamino)propyl]-12-[(4-hydroxyphenyl)methyl]-9-(1H-indol-3-ylmethyl)-21-(2-methylpropyl)-8,11,14,17,20,23-hexaoxo-1,7,10,16,22,27,28-heptazabicyclo[24.2.1]nonacosa-26(29),27-diene-6-carboxamide;ethane?

The IUPAC name of (6S,9R,12S,18S,21R,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-[3-(diaminomethylideneamino)propyl]-12-[(4-hydroxyphenyl)methyl]-9-(1H-indol-3-ylmethyl)-21-(2-methylpropyl)-8,11,14,17,20,23-hexaoxo-1,7,10,16,22,27,28-heptazabicyclo[24.2.1]nonacosa-26(29),27-diene-6-carboxamide;ethane (CID 159886509) is (6S,9R,12S,18S,21R,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-[3-(diaminomethylideneamino)propyl]-12-[(4-hydroxyphenyl)methyl]-9-(1H-indol-3-ylmethyl)-21-(2-methylpropyl)-8,11,14,17,20,23-hexaoxo-1,7,10,16,22,27,28-heptazabicyclo[24.2.1]nonacosa-26(29),27-diene-6-carboxamide;ethane.

What is the SMILES notation for (6S,9R,12S,18S,21R,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-[3-(diaminomethylideneamino)propyl]-12-[(4-hydroxyphenyl)methyl]-9-(1H-indol-3-ylmethyl)-21-(2-methylpropyl)-8,11,14,17,20,23-hexaoxo-1,7,10,16,22,27,28-heptazabicyclo[24.2.1]nonacosa-26(29),27-diene-6-carboxamide;ethane?

The canonical SMILES for (6S,9R,12S,18S,21R,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-[3-(diaminomethylideneamino)propyl]-12-[(4-hydroxyphenyl)methyl]-9-(1H-indol-3-ylmethyl)-21-(2-methylpropyl)-8,11,14,17,20,23-hexaoxo-1,7,10,16,22,27,28-heptazabicyclo[24.2.1]nonacosa-26(29),27-diene-6-carboxamide;ethane is CC.CC(C)C[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(N)=O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](Cc2ccc(O)cc2)CC(=O)CNC(=O)[C@@H](CCCN=C(N)N)CC1=O.

What is the InChIKey of (6S,9R,12S,18S,21R,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-[3-(diaminomethylideneamino)propyl]-12-[(4-hydroxyphenyl)methyl]-9-(1H-indol-3-ylmethyl)-21-(2-methylpropyl)-8,11,14,17,20,23-hexaoxo-1,7,10,16,22,27,28-heptazabicyclo[24.2.1]nonacosa-26(29),27-diene-6-carboxamide;ethane?

The InChIKey is NUEYNNXUDDYCLE-ZHYHIGFXSA-N. The full InChI is InChI=1S/C67H96N14O14S.C2H6/c1-41(2)29-55-58(86)35-43(11-9-22-71-66(69)70)62(88)73-37-50(84)32-44(30-42-18-20-49(83)21-19-42)63(89)76-56(34-46-36-72-53-15-5-4-14-52(46)53)65(91)74-54(61(68)87)16-7-8-23-81-38-47(79-80-81)31-45(64(90)75-55)33-51(85)39-95-28-27-94-26-25-93-24-10-13-48(82)12-3-6-17-59-60-57(40-96-59)77-67(92)78-60;1-2/h4-5,14-15,18-21,36,38,41,43-45,54-57,59-60,72,83H,3,6-13,16-17,22-35,37,39-40H2,1-2H3,(H2,68,87)(H,73,88)(H,74,91)(H,75,90)(H,76,89)(H4,69,70,71)(H2,77,78,92);1-2H3/t43-,44-,45+,54-,55+,56+,57+,59+,60+;/m0./s1.

What are the key properties of (6S,9R,12S,18S,21R,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-[3-(diaminomethylideneamino)propyl]-12-[(4-hydroxyphenyl)methyl]-9-(1H-indol-3-ylmethyl)-21-(2-methylpropyl)-8,11,14,17,20,23-hexaoxo-1,7,10,16,22,27,28-heptazabicyclo[24.2.1]nonacosa-26(29),27-diene-6-carboxamide;ethane?

(6S,9R,12S,18S,21R,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-[3-(diaminomethylideneamino)propyl]-12-[(4-hydroxyphenyl)methyl]-9-(1H-indol-3-ylmethyl)-21-(2-methylpropyl)-8,11,14,17,20,23-hexaoxo-1,7,10,16,22,27,28-heptazabicyclo[24.2.1]nonacosa-26(29),27-diene-6-carboxamide;ethane has a molecular weight of 1383.73 g/mol, XLogP of 3.71, 30 rotatable bonds, 11 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for (6S,9R,12S,18S,21R,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-[3-(diaminomethylideneamino)propyl]-12-[(4-hydroxyphenyl)methyl]-9-(1H-indol-3-ylmethyl)-21-(2-methylpropyl)-8,11,14,17,20,23-hexaoxo-1,7,10,16,22,27,28-heptazabicyclo[24.2.1]nonacosa-26(29),27-diene-6-carboxamide;ethane is sourced from PubChem (CID 159886509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).