3-[(6S,12S,15S,18R,21S,27R,30S,31R)-30-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]-18-benzyl-15,21,24-tris(carboxymethyl)-9-(hydroxymethyl)-3,27-bis(1H-indol-3-ylmethyl)-12,31-dimethyl-2,5,8,11,14,17,20,23,26,29-decaoxo-1-oxa-4,7,10,13,16,19,22,25,28-nonazacyclohentriacont-6-yl]propanoic acid

C63H75N13O23 — CID 177466770

About 3-[(6S,12S,15S,18R,21S,27R,30S,31R)-30-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]-18-benzyl-15,21,24-tris(carboxymethyl)-9-(hydroxymethyl)-3,27-bis(1H-indol-3-ylmethyl)-12,31-dimethyl-2,5,8,11,14,17,20,23,26,29-decaoxo-1-oxa-4,7,10,13,16,19,22,25,28-nonazacyclohentriacont-6-yl]propanoic acid

3-[(6S,12S,15S,18R,21S,27R,30S,31R)-30-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]-18-benzyl-15,21,24-tris(carboxymethyl)-9-(hydroxymethyl)-3,27-bis(1H-indol-3-ylmethyl)-12,31-dimethyl-2,5,8,11,14,17,20,23,26,29-decaoxo-1-oxa-4,7,10,13,16,19,22,25,28-nonazacyclohentriacont-6-yl]propanoic acid (PubChem CID 177466770) has the molecular formula C63H75N13O23 and a molecular weight of 1382.36 g/mol. Its IUPAC name is 3-[(6S,12S,15S,18R,21S,27R,30S,31R)-30-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]-18-benzyl-15,21,24-tris(carboxymethyl)-9-(hydroxymethyl)-3,27-bis(1H-indol-3-ylmethyl)-12,31-dimethyl-2,5,8,11,14,17,20,23,26,29-decaoxo-1-oxa-4,7,10,13,16,19,22,25,28-nonazacyclohentriacont-6-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[(6S,12S,15S,18R,21S,27R,30S,31R)-30-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]-18-benzyl-15,21,24-tris(carboxymethyl)-9-(hydroxymethyl)-3,27-bis(1H-indol-3-ylmethyl)-12,31-dimethyl-2,5,8,11,14,17,20,23,26,29-decaoxo-1-oxa-4,7,10,13,16,19,22,25,28-nonazacyclohentriacont-6-yl]propanoic acid
• PubChem CID: 177466770
• Molecular Formula: C63H75N13O23
• Molecular Weight: 1382.36 g/mol
• Exact Mass: 1381.51
• IUPAC Name: 3-[(6S,12S,15S,18R,21S,27R,30S,31R)-30-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]-18-benzyl-15,21,24-tris(carboxymethyl)-9-(hydroxymethyl)-3,27-bis(1H-indol-3-ylmethyl)-12,31-dimethyl-2,5,8,11,14,17,20,23,26,29-decaoxo-1-oxa-4,7,10,13,16,19,22,25,28-nonazacyclohentriacont-6-yl]propanoic acid
• SMILES: CC(=O)N[C@@H](CO)C(=O)N[C@@H]1C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)NC(CC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C)C(=O)NC(CO)C(=O)N[C@@H](CCC(=O)O)C(=O)NC(Cc2c[nH]c3ccccc23)C(=O)O[C@@H]1C
• InChI: InChI=1S/C63H75N13O23/c1-29-53(88)75-47(28-78)60(95)68-39(17-18-48(80)81)54(89)74-45(21-34-26-65-38-16-10-8-14-36(34)38)63(98)99-30(2)52(76-61(96)46(27-77)67-31(3)79)62(97)73-41(20-33-25-64-37-15-9-7-13-35(33)37)57(92)71-44(24-51(86)87)59(94)72-43(23-50(84)85)58(93)69-40(19-32-11-5-4-6-12-32)56(91)70-42(22-49(82)83)55(90)66-29/h4-16,25-26,29-30,39-47,52,64-65,77-78H,17-24,27-28H2,1-3H3,(H,66,90)(H,67,79)(H,68,95)(H,69,93)(H,70,91)(H,71,92)(H,72,94)(H,73,97)(H,74,89)(H,75,88)(H,76,96)(H,80,81)(H,82,83)(H,84,85)(H,86,87)/t29-,30+,39-,40+,41+,42-,43-,44?,45?,46-,47?,52-/m0/s1
• InChIKey: PCTPTBYFQJLNHQ-GKASKIBCSA-N
• XLogP: -4.73
• TPSA: 567.64 Ų
• H-Bond Donors: 19
• H-Bond Acceptors: 19
• Rotatable Bonds: 20
• Heavy Atoms: 99
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1382.36
LogP ≤ 5	-4.73
H-Bond Donors ≤ 5	19
H-Bond Acceptors ≤ 10	19

Frequently Asked Questions

What is the IUPAC name of 3-[(6S,12S,15S,18R,21S,27R,30S,31R)-30-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]-18-benzyl-15,21,24-tris(carboxymethyl)-9-(hydroxymethyl)-3,27-bis(1H-indol-3-ylmethyl)-12,31-dimethyl-2,5,8,11,14,17,20,23,26,29-decaoxo-1-oxa-4,7,10,13,16,19,22,25,28-nonazacyclohentriacont-6-yl]propanoic acid?

The IUPAC name of 3-[(6S,12S,15S,18R,21S,27R,30S,31R)-30-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]-18-benzyl-15,21,24-tris(carboxymethyl)-9-(hydroxymethyl)-3,27-bis(1H-indol-3-ylmethyl)-12,31-dimethyl-2,5,8,11,14,17,20,23,26,29-decaoxo-1-oxa-4,7,10,13,16,19,22,25,28-nonazacyclohentriacont-6-yl]propanoic acid (CID 177466770) is 3-[(6S,12S,15S,18R,21S,27R,30S,31R)-30-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]-18-benzyl-15,21,24-tris(carboxymethyl)-9-(hydroxymethyl)-3,27-bis(1H-indol-3-ylmethyl)-12,31-dimethyl-2,5,8,11,14,17,20,23,26,29-decaoxo-1-oxa-4,7,10,13,16,19,22,25,28-nonazacyclohentriacont-6-yl]propanoic acid.

What is the SMILES notation for 3-[(6S,12S,15S,18R,21S,27R,30S,31R)-30-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]-18-benzyl-15,21,24-tris(carboxymethyl)-9-(hydroxymethyl)-3,27-bis(1H-indol-3-ylmethyl)-12,31-dimethyl-2,5,8,11,14,17,20,23,26,29-decaoxo-1-oxa-4,7,10,13,16,19,22,25,28-nonazacyclohentriacont-6-yl]propanoic acid?

The canonical SMILES for 3-[(6S,12S,15S,18R,21S,27R,30S,31R)-30-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]-18-benzyl-15,21,24-tris(carboxymethyl)-9-(hydroxymethyl)-3,27-bis(1H-indol-3-ylmethyl)-12,31-dimethyl-2,5,8,11,14,17,20,23,26,29-decaoxo-1-oxa-4,7,10,13,16,19,22,25,28-nonazacyclohentriacont-6-yl]propanoic acid is CC(=O)N[C@@H](CO)C(=O)N[C@@H]1C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)NC(CC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C)C(=O)NC(CO)C(=O)N[C@@H](CCC(=O)O)C(=O)NC(Cc2c[nH]c3ccccc23)C(=O)O[C@@H]1C.

What is the InChIKey of 3-[(6S,12S,15S,18R,21S,27R,30S,31R)-30-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]-18-benzyl-15,21,24-tris(carboxymethyl)-9-(hydroxymethyl)-3,27-bis(1H-indol-3-ylmethyl)-12,31-dimethyl-2,5,8,11,14,17,20,23,26,29-decaoxo-1-oxa-4,7,10,13,16,19,22,25,28-nonazacyclohentriacont-6-yl]propanoic acid?

The InChIKey is PCTPTBYFQJLNHQ-GKASKIBCSA-N. The full InChI is InChI=1S/C63H75N13O23/c1-29-53(88)75-47(28-78)60(95)68-39(17-18-48(80)81)54(89)74-45(21-34-26-65-38-16-10-8-14-36(34)38)63(98)99-30(2)52(76-61(96)46(27-77)67-31(3)79)62(97)73-41(20-33-25-64-37-15-9-7-13-35(33)37)57(92)71-44(24-51(86)87)59(94)72-43(23-50(84)85)58(93)69-40(19-32-11-5-4-6-12-32)56(91)70-42(22-49(82)83)55(90)66-29/h4-16,25-26,29-30,39-47,52,64-65,77-78H,17-24,27-28H2,1-3H3,(H,66,90)(H,67,79)(H,68,95)(H,69,93)(H,70,91)(H,71,92)(H,72,94)(H,73,97)(H,74,89)(H,75,88)(H,76,96)(H,80,81)(H,82,83)(H,84,85)(H,86,87)/t29-,30+,39-,40+,41+,42-,43-,44?,45?,46-,47?,52-/m0/s1.

What are the key properties of 3-[(6S,12S,15S,18R,21S,27R,30S,31R)-30-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]-18-benzyl-15,21,24-tris(carboxymethyl)-9-(hydroxymethyl)-3,27-bis(1H-indol-3-ylmethyl)-12,31-dimethyl-2,5,8,11,14,17,20,23,26,29-decaoxo-1-oxa-4,7,10,13,16,19,22,25,28-nonazacyclohentriacont-6-yl]propanoic acid?

3-[(6S,12S,15S,18R,21S,27R,30S,31R)-30-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]-18-benzyl-15,21,24-tris(carboxymethyl)-9-(hydroxymethyl)-3,27-bis(1H-indol-3-ylmethyl)-12,31-dimethyl-2,5,8,11,14,17,20,23,26,29-decaoxo-1-oxa-4,7,10,13,16,19,22,25,28-nonazacyclohentriacont-6-yl]propanoic acid has a molecular weight of 1382.36 g/mol, XLogP of -4.73, 20 rotatable bonds, 19 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(6S,12S,15S,18R,21S,27R,30S,31R)-30-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]-18-benzyl-15,21,24-tris(carboxymethyl)-9-(hydroxymethyl)-3,27-bis(1H-indol-3-ylmethyl)-12,31-dimethyl-2,5,8,11,14,17,20,23,26,29-decaoxo-1-oxa-4,7,10,13,16,19,22,25,28-nonazacyclohentriacont-6-yl]propanoic acid is sourced from PubChem (CID 177466770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).