(3S,6S)-6-acetamido-7-(4-hydroxyphenyl)-3-[[(4R,7R,10R,13R,16R,19R)-19-[[(2R)-1-[[(2R)-1-[[(2R)-1-[[(2R)-1-[[(4R)-8-(2-methoxyethoxy)-1,5-dioxo-1-phenylmethoxyoctan-4-yl]amino]-1,5-dioxo-5-phenylmethoxypentan-2-yl]amino]-1,5-dioxo-5-phenylmethoxypentan-2-yl]amino]-1,5-dioxo-5-phenylmethoxypentan-2-yl]amino]-1,5-dioxo-5-phenylmethoxypentan-2-yl]carbamoyl]-2-methyl-5,8,11,14,17,22-hexaoxo-7,10,13,16-tetrakis(3-oxo-3-phenylmethoxypropyl)-22-phenylmethoxydocosan-4-yl]carbamoyl]-5-oxoheptanoic acid

C153H177N7O39 — CID 158133460

About (3S,6S)-6-acetamido-7-(4-hydroxyphenyl)-3-[[(4R,7R,10R,13R,16R,19R)-19-[[(2R)-1-[[(2R)-1-[[(2R)-1-[[(2R)-1-[[(4R)-8-(2-methoxyethoxy)-1,5-dioxo-1-phenylmethoxyoctan-4-yl]amino]-1,5-dioxo-5-phenylmethoxypentan-2-yl]amino]-1,5-dioxo-5-phenylmethoxypentan-2-yl]amino]-1,5-dioxo-5-phenylmethoxypentan-2-yl]amino]-1,5-dioxo-5-phenylmethoxypentan-2-yl]carbamoyl]-2-methyl-5,8,11,14,17,22-hexaoxo-7,10,13,16-tetrakis(3-oxo-3-phenylmethoxypropyl)-22-phenylmethoxydocosan-4-yl]carbamoyl]-5-oxoheptanoic acid

(3S,6S)-6-acetamido-7-(4-hydroxyphenyl)-3-[[(4R,7R,10R,13R,16R,19R)-19-[[(2R)-1-[[(2R)-1-[[(2R)-1-[[(2R)-1-[[(4R)-8-(2-methoxyethoxy)-1,5-dioxo-1-phenylmethoxyoctan-4-yl]amino]-1,5-dioxo-5-phenylmethoxypentan-2-yl]amino]-1,5-dioxo-5-phenylmethoxypentan-2-yl]amino]-1,5-dioxo-5-phenylmethoxypentan-2-yl]amino]-1,5-dioxo-5-phenylmethoxypentan-2-yl]carbamoyl]-2-methyl-5,8,11,14,17,22-hexaoxo-7,10,13,16-tetrakis(3-oxo-3-phenylmethoxypropyl)-22-phenylmethoxydocosan-4-yl]carbamoyl]-5-oxoheptanoic acid (PubChem CID 158133460) has the molecular formula C153H177N7O39 and a molecular weight of 2738.11 g/mol. Its IUPAC name is (3S,6S)-6-acetamido-7-(4-hydroxyphenyl)-3-[[(4R,7R,10R,13R,16R,19R)-19-[[(2R)-1-[[(2R)-1-[[(2R)-1-[[(2R)-1-[[(4R)-8-(2-methoxyethoxy)-1,5-dioxo-1-phenylmethoxyoctan-4-yl]amino]-1,5-dioxo-5-phenylmethoxypentan-2-yl]amino]-1,5-dioxo-5-phenylmethoxypentan-2-yl]amino]-1,5-dioxo-5-phenylmethoxypentan-2-yl]amino]-1,5-dioxo-5-phenylmethoxypentan-2-yl]carbamoyl]-2-methyl-5,8,11,14,17,22-hexaoxo-7,10,13,16-tetrakis(3-oxo-3-phenylmethoxypropyl)-22-phenylmethoxydocosan-4-yl]carbamoyl]-5-oxoheptanoic acid.

Molecular Properties

• Compound Name: (3S,6S)-6-acetamido-7-(4-hydroxyphenyl)-3-[[(4R,7R,10R,13R,16R,19R)-19-[[(2R)-1-[[(2R)-1-[[(2R)-1-[[(2R)-1-[[(4R)-8-(2-methoxyethoxy)-1,5-dioxo-1-phenylmethoxyoctan-4-yl]amino]-1,5-dioxo-5-phenylmethoxypentan-2-yl]amino]-1,5-dioxo-5-phenylmethoxypentan-2-yl]amino]-1,5-dioxo-5-phenylmethoxypentan-2-yl]amino]-1,5-dioxo-5-phenylmethoxypentan-2-yl]carbamoyl]-2-methyl-5,8,11,14,17,22-hexaoxo-7,10,13,16-tetrakis(3-oxo-3-phenylmethoxypropyl)-22-phenylmethoxydocosan-4-yl]carbamoyl]-5-oxoheptanoic acid
• PubChem CID: 158133460
• Molecular Formula: C153H177N7O39
• Molecular Weight: 2738.11 g/mol
• Exact Mass: 2736.21
• IUPAC Name: (3S,6S)-6-acetamido-7-(4-hydroxyphenyl)-3-[[(4R,7R,10R,13R,16R,19R)-19-[[(2R)-1-[[(2R)-1-[[(2R)-1-[[(2R)-1-[[(4R)-8-(2-methoxyethoxy)-1,5-dioxo-1-phenylmethoxyoctan-4-yl]amino]-1,5-dioxo-5-phenylmethoxypentan-2-yl]amino]-1,5-dioxo-5-phenylmethoxypentan-2-yl]amino]-1,5-dioxo-5-phenylmethoxypentan-2-yl]amino]-1,5-dioxo-5-phenylmethoxypentan-2-yl]carbamoyl]-2-methyl-5,8,11,14,17,22-hexaoxo-7,10,13,16-tetrakis(3-oxo-3-phenylmethoxypropyl)-22-phenylmethoxydocosan-4-yl]carbamoyl]-5-oxoheptanoic acid
• SMILES: COCCOCCCC(=O)[C@@H](CCC(=O)OCc1ccccc1)NC(=O)[C@@H](CCC(=O)OCc1ccccc1)NC(=O)[C@@H](CCC(=O)OCc1ccccc1)NC(=O)[C@@H](CCC(=O)OCc1ccccc1)NC(=O)[C@@H](CCC(=O)OCc1ccccc1)NC(=O)[C@H](CCC(=O)OCc1ccccc1)CC(=O)[C@H](CCC(=O)OCc1ccccc1)CC(=O)[C@H](CCC(=O)OCc1ccccc1)CC(=O)[C@H](CCC(=O)OCc1ccccc1)CC(=O)[C@H](CCC(=O)OCc1ccccc1)CC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CC(=O)O)CC(=O)[C@H](Cc1ccc(O)cc1)NC(C)=O
• InChI: InChI=1S/C153H177N7O39/c1-103(2)84-128(160-149(183)121(92-137(170)171)91-136(169)129(154-104(3)161)85-105-57-64-122(162)65-58-105)135(168)89-119(62-74-141(175)193-96-109-42-21-8-22-43-109)133(166)87-117(60-72-139(173)191-94-107-38-17-6-18-39-107)131(164)86-116(59-71-138(172)190-93-106-36-15-5-16-37-106)132(165)88-118(61-73-140(174)192-95-108-40-19-7-20-41-108)134(167)90-120(63-75-142(176)194-97-110-44-23-9-24-45-110)148(182)156-124(67-77-144(178)196-99-112-48-27-11-28-49-112)151(185)158-126(69-79-146(180)198-101-114-52-31-13-32-53-114)153(187)159-127(70-80-147(181)199-102-115-54-33-14-34-55-115)152(186)157-125(68-78-145(179)197-100-113-50-29-12-30-51-113)150(184)155-123(130(163)56-35-81-189-83-82-188-4)66-76-143(177)195-98-111-46-25-10-26-47-111/h5-34,36-55,57-58,64-65,103,116-121,123-129,162H,35,56,59-63,66-102H2,1-4H3,(H,154,161)(H,155,184)(H,156,182)(H,157,186)(H,158,185)(H,159,187)(H,160,183)(H,170,171)/t116-,117-,118-,119-,120-,121+,123-,124-,125-,126-,127-,128-,129+/m1/s1
• InChIKey: MJVYJAUZZZNBBP-OMWRZWQOSA-N
• XLogP: 17.57
• TPSA: 662.18 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 38
• Rotatable Bonds: 95
• Heavy Atoms: 199
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2738.11
LogP ≤ 5	17.57
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	38

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S,6S)-6-acetamido-7-(4-hydroxyphenyl)-3-[[(4R,7R,10R,13R,16R,19R)-19-[[(2R)-1-[[(2R)-1-[[(2R)-1-[[(2R)-1-[[(4R)-8-(2-methoxyethoxy)-1,5-dioxo-1-phenylmethoxyoctan-4-yl]amino]-1,5-dioxo-5-phenylmethoxypentan-2-yl]amino]-1,5-dioxo-5-phenylmethoxypentan-2-yl]amino]-1,5-dioxo-5-phenylmethoxypentan-2-yl]amino]-1,5-dioxo-5-phenylmethoxypentan-2-yl]carbamoyl]-2-methyl-5,8,11,14,17,22-hexaoxo-7,10,13,16-tetrakis(3-oxo-3-phenylmethoxypropyl)-22-phenylmethoxydocosan-4-yl]carbamoyl]-5-oxoheptanoic acid?

The IUPAC name of (3S,6S)-6-acetamido-7-(4-hydroxyphenyl)-3-[[(4R,7R,10R,13R,16R,19R)-19-[[(2R)-1-[[(2R)-1-[[(2R)-1-[[(2R)-1-[[(4R)-8-(2-methoxyethoxy)-1,5-dioxo-1-phenylmethoxyoctan-4-yl]amino]-1,5-dioxo-5-phenylmethoxypentan-2-yl]amino]-1,5-dioxo-5-phenylmethoxypentan-2-yl]amino]-1,5-dioxo-5-phenylmethoxypentan-2-yl]amino]-1,5-dioxo-5-phenylmethoxypentan-2-yl]carbamoyl]-2-methyl-5,8,11,14,17,22-hexaoxo-7,10,13,16-tetrakis(3-oxo-3-phenylmethoxypropyl)-22-phenylmethoxydocosan-4-yl]carbamoyl]-5-oxoheptanoic acid (CID 158133460) is (3S,6S)-6-acetamido-7-(4-hydroxyphenyl)-3-[[(4R,7R,10R,13R,16R,19R)-19-[[(2R)-1-[[(2R)-1-[[(2R)-1-[[(2R)-1-[[(4R)-8-(2-methoxyethoxy)-1,5-dioxo-1-phenylmethoxyoctan-4-yl]amino]-1,5-dioxo-5-phenylmethoxypentan-2-yl]amino]-1,5-dioxo-5-phenylmethoxypentan-2-yl]amino]-1,5-dioxo-5-phenylmethoxypentan-2-yl]amino]-1,5-dioxo-5-phenylmethoxypentan-2-yl]carbamoyl]-2-methyl-5,8,11,14,17,22-hexaoxo-7,10,13,16-tetrakis(3-oxo-3-phenylmethoxypropyl)-22-phenylmethoxydocosan-4-yl]carbamoyl]-5-oxoheptanoic acid.

What is the SMILES notation for (3S,6S)-6-acetamido-7-(4-hydroxyphenyl)-3-[[(4R,7R,10R,13R,16R,19R)-19-[[(2R)-1-[[(2R)-1-[[(2R)-1-[[(2R)-1-[[(4R)-8-(2-methoxyethoxy)-1,5-dioxo-1-phenylmethoxyoctan-4-yl]amino]-1,5-dioxo-5-phenylmethoxypentan-2-yl]amino]-1,5-dioxo-5-phenylmethoxypentan-2-yl]amino]-1,5-dioxo-5-phenylmethoxypentan-2-yl]amino]-1,5-dioxo-5-phenylmethoxypentan-2-yl]carbamoyl]-2-methyl-5,8,11,14,17,22-hexaoxo-7,10,13,16-tetrakis(3-oxo-3-phenylmethoxypropyl)-22-phenylmethoxydocosan-4-yl]carbamoyl]-5-oxoheptanoic acid?

The canonical SMILES for (3S,6S)-6-acetamido-7-(4-hydroxyphenyl)-3-[[(4R,7R,10R,13R,16R,19R)-19-[[(2R)-1-[[(2R)-1-[[(2R)-1-[[(2R)-1-[[(4R)-8-(2-methoxyethoxy)-1,5-dioxo-1-phenylmethoxyoctan-4-yl]amino]-1,5-dioxo-5-phenylmethoxypentan-2-yl]amino]-1,5-dioxo-5-phenylmethoxypentan-2-yl]amino]-1,5-dioxo-5-phenylmethoxypentan-2-yl]amino]-1,5-dioxo-5-phenylmethoxypentan-2-yl]carbamoyl]-2-methyl-5,8,11,14,17,22-hexaoxo-7,10,13,16-tetrakis(3-oxo-3-phenylmethoxypropyl)-22-phenylmethoxydocosan-4-yl]carbamoyl]-5-oxoheptanoic acid is COCCOCCCC(=O)[C@@H](CCC(=O)OCc1ccccc1)NC(=O)[C@@H](CCC(=O)OCc1ccccc1)NC(=O)[C@@H](CCC(=O)OCc1ccccc1)NC(=O)[C@@H](CCC(=O)OCc1ccccc1)NC(=O)[C@@H](CCC(=O)OCc1ccccc1)NC(=O)[C@H](CCC(=O)OCc1ccccc1)CC(=O)[C@H](CCC(=O)OCc1ccccc1)CC(=O)[C@H](CCC(=O)OCc1ccccc1)CC(=O)[C@H](CCC(=O)OCc1ccccc1)CC(=O)[C@H](CCC(=O)OCc1ccccc1)CC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CC(=O)O)CC(=O)[C@H](Cc1ccc(O)cc1)NC(C)=O.

What is the InChIKey of (3S,6S)-6-acetamido-7-(4-hydroxyphenyl)-3-[[(4R,7R,10R,13R,16R,19R)-19-[[(2R)-1-[[(2R)-1-[[(2R)-1-[[(2R)-1-[[(4R)-8-(2-methoxyethoxy)-1,5-dioxo-1-phenylmethoxyoctan-4-yl]amino]-1,5-dioxo-5-phenylmethoxypentan-2-yl]amino]-1,5-dioxo-5-phenylmethoxypentan-2-yl]amino]-1,5-dioxo-5-phenylmethoxypentan-2-yl]amino]-1,5-dioxo-5-phenylmethoxypentan-2-yl]carbamoyl]-2-methyl-5,8,11,14,17,22-hexaoxo-7,10,13,16-tetrakis(3-oxo-3-phenylmethoxypropyl)-22-phenylmethoxydocosan-4-yl]carbamoyl]-5-oxoheptanoic acid?

The InChIKey is MJVYJAUZZZNBBP-OMWRZWQOSA-N. The full InChI is InChI=1S/C153H177N7O39/c1-103(2)84-128(160-149(183)121(92-137(170)171)91-136(169)129(154-104(3)161)85-105-57-64-122(162)65-58-105)135(168)89-119(62-74-141(175)193-96-109-42-21-8-22-43-109)133(166)87-117(60-72-139(173)191-94-107-38-17-6-18-39-107)131(164)86-116(59-71-138(172)190-93-106-36-15-5-16-37-106)132(165)88-118(61-73-140(174)192-95-108-40-19-7-20-41-108)134(167)90-120(63-75-142(176)194-97-110-44-23-9-24-45-110)148(182)156-124(67-77-144(178)196-99-112-48-27-11-28-49-112)151(185)158-126(69-79-146(180)198-101-114-52-31-13-32-53-114)153(187)159-127(70-80-147(181)199-102-115-54-33-14-34-55-115)152(186)157-125(68-78-145(179)197-100-113-50-29-12-30-51-113)150(184)155-123(130(163)56-35-81-189-83-82-188-4)66-76-143(177)195-98-111-46-25-10-26-47-111/h5-34,36-55,57-58,64-65,103,116-121,123-129,162H,35,56,59-63,66-102H2,1-4H3,(H,154,161)(H,155,184)(H,156,182)(H,157,186)(H,158,185)(H,159,187)(H,160,183)(H,170,171)/t116-,117-,118-,119-,120-,121+,123-,124-,125-,126-,127-,128-,129+/m1/s1.

What are the key properties of (3S,6S)-6-acetamido-7-(4-hydroxyphenyl)-3-[[(4R,7R,10R,13R,16R,19R)-19-[[(2R)-1-[[(2R)-1-[[(2R)-1-[[(2R)-1-[[(4R)-8-(2-methoxyethoxy)-1,5-dioxo-1-phenylmethoxyoctan-4-yl]amino]-1,5-dioxo-5-phenylmethoxypentan-2-yl]amino]-1,5-dioxo-5-phenylmethoxypentan-2-yl]amino]-1,5-dioxo-5-phenylmethoxypentan-2-yl]amino]-1,5-dioxo-5-phenylmethoxypentan-2-yl]carbamoyl]-2-methyl-5,8,11,14,17,22-hexaoxo-7,10,13,16-tetrakis(3-oxo-3-phenylmethoxypropyl)-22-phenylmethoxydocosan-4-yl]carbamoyl]-5-oxoheptanoic acid?

(3S,6S)-6-acetamido-7-(4-hydroxyphenyl)-3-[[(4R,7R,10R,13R,16R,19R)-19-[[(2R)-1-[[(2R)-1-[[(2R)-1-[[(2R)-1-[[(4R)-8-(2-methoxyethoxy)-1,5-dioxo-1-phenylmethoxyoctan-4-yl]amino]-1,5-dioxo-5-phenylmethoxypentan-2-yl]amino]-1,5-dioxo-5-phenylmethoxypentan-2-yl]amino]-1,5-dioxo-5-phenylmethoxypentan-2-yl]amino]-1,5-dioxo-5-phenylmethoxypentan-2-yl]carbamoyl]-2-methyl-5,8,11,14,17,22-hexaoxo-7,10,13,16-tetrakis(3-oxo-3-phenylmethoxypropyl)-22-phenylmethoxydocosan-4-yl]carbamoyl]-5-oxoheptanoic acid has a molecular weight of 2738.11 g/mol, XLogP of 17.57, 95 rotatable bonds, 9 hydrogen bond donors, and 38 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,6S)-6-acetamido-7-(4-hydroxyphenyl)-3-[[(4R,7R,10R,13R,16R,19R)-19-[[(2R)-1-[[(2R)-1-[[(2R)-1-[[(2R)-1-[[(4R)-8-(2-methoxyethoxy)-1,5-dioxo-1-phenylmethoxyoctan-4-yl]amino]-1,5-dioxo-5-phenylmethoxypentan-2-yl]amino]-1,5-dioxo-5-phenylmethoxypentan-2-yl]amino]-1,5-dioxo-5-phenylmethoxypentan-2-yl]amino]-1,5-dioxo-5-phenylmethoxypentan-2-yl]carbamoyl]-2-methyl-5,8,11,14,17,22-hexaoxo-7,10,13,16-tetrakis(3-oxo-3-phenylmethoxypropyl)-22-phenylmethoxydocosan-4-yl]carbamoyl]-5-oxoheptanoic acid is sourced from PubChem (CID 158133460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).