(3S,6R,9R,12R,15R,18R,21R,24R,27R,30R,33R)-3-acetamido-34-[[(2R,5R)-8-aminooxy-5-[[(4R)-1-(hydroxyamino)-8-(2-methoxyethoxy)-1,5-dioxooctan-4-yl]carbamoyl]-3,8-dioxo-1-phenyloctan-2-yl]amino]-6,9,12,15,18,21,24,27,30,33-decakis[(4-hydroxyphenyl)methyl]-4,7,10,13,16,19,22,25,28,31,34-undecaoxotetratriacontanoic acid — IUPAC name, SMILES, InChIKey & properties

Name: (3S,6R,9R,12R,15R,18R,21R,24R,27R,30R,33R)-3-acetamido-34-[[(2R,5R)-8-aminooxy-5-[[(4R)-1-(hydroxyamino)-8-(2-methoxyethoxy)-1,5-dioxooctan-4-yl]carbamoyl]-3,8-dioxo-1-phenyloctan-2-yl]amino]-6,9,12,15,18,21,24,27,30,33-decakis[(4-hydroxyphenyl)methyl]-4,7,10,13,16,19,22,25,28,31,34-undecaoxotetratriacontanoic acid — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About (3S,6R,9R,12R,15R,18R,21R,24R,27R,30R,33R)-3-acetamido-34-[[(2R,5R)-8-aminooxy-5-[[(4R)-1-(hydroxyamino)-8-(2-methoxyethoxy)-1,5-dioxooctan-4-yl]carbamoyl]-3,8-dioxo-1-phenyloctan-2-yl]amino]-6,9,12,15,18,21,24,27,30,33-decakis[(4-hydroxyphenyl)methyl]-4,7,10,13,16,19,22,25,28,31,34-undecaoxotetratriacontanoic acid

(3S,6R,9R,12R,15R,18R,21R,24R,27R,30R,33R)-3-acetamido-34-[[(2R,5R)-8-aminooxy-5-[[(4R)-1-(hydroxyamino)-8-(2-methoxyethoxy)-1,5-dioxooctan-4-yl]carbamoyl]-3,8-dioxo-1-phenyloctan-2-yl]amino]-6,9,12,15,18,21,24,27,30,33-decakis[(4-hydroxyphenyl)methyl]-4,7,10,13,16,19,22,25,28,31,34-undecaoxotetratriacontanoic acid (PubChem CID 160824395) has the molecular formula C132H147N5O33 and a molecular weight of 2331.63 g/mol. Its IUPAC name is (3S,6R,9R,12R,15R,18R,21R,24R,27R,30R,33R)-3-acetamido-34-[[(2R,5R)-8-aminooxy-5-[[(4R)-1-(hydroxyamino)-8-(2-methoxyethoxy)-1,5-dioxooctan-4-yl]carbamoyl]-3,8-dioxo-1-phenyloctan-2-yl]amino]-6,9,12,15,18,21,24,27,30,33-decakis[(4-hydroxyphenyl)methyl]-4,7,10,13,16,19,22,25,28,31,34-undecaoxotetratriacontanoic acid.

Molecular Properties

Compound Name	(3S,6R,9R,12R,15R,18R,21R,24R,27R,30R,33R)-3-acetamido-34-[[(2R,5R)-8-aminooxy-5-[[(4R)-1-(hydroxyamino)-8-(2-methoxyethoxy)-1,5-dioxooctan-4-yl]carbamoyl]-3,8-dioxo-1-phenyloctan-2-yl]amino]-6,9,12,15,18,21,24,27,30,33-decakis[(4-hydroxyphenyl)methyl]-4,7,10,13,16,19,22,25,28,31,34-undecaoxotetratriacontanoic acid
PubChem CID	160824395
Molecular Formula	C132H147N5O33
Molecular Weight	2331.63 g/mol
Exact Mass	2330.00
IUPAC Name	(3S,6R,9R,12R,15R,18R,21R,24R,27R,30R,33R)-3-acetamido-34-[[(2R,5R)-8-aminooxy-5-[[(4R)-1-(hydroxyamino)-8-(2-methoxyethoxy)-1,5-dioxooctan-4-yl]carbamoyl]-3,8-dioxo-1-phenyloctan-2-yl]amino]-6,9,12,15,18,21,24,27,30,33-decakis[(4-hydroxyphenyl)methyl]-4,7,10,13,16,19,22,25,28,31,34-undecaoxotetratriacontanoic acid
SMILES	COCCOCCCC(=O)[C@@H](CCC(=O)NO)NC(=O)[C@H](CCC(=O)ON)CC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H](CC(=O)[C@@H](CC(=O)[C@@H](CC(=O)[C@@H](CC(=O)[C@@H](CC(=O)[C@@H](CC(=O)[C@@H](CC(=O)[C@@H](CC(=O)[C@@H](CC(=O)[C@@H](CC(=O)[C@H](CC(=O)O)NC(C)=O)Cc1ccc(O)cc1)Cc1ccc(O)cc1)Cc1ccc(O)cc1)Cc1ccc(O)cc1)Cc1ccc(O)cc1)Cc1ccc(O)cc1)Cc1ccc(O)cc1)Cc1ccc(O)cc1)Cc1ccc(O)cc1)Cc1ccc(O)cc1
InChI	InChI=1S/C132H147N5O33/c1-80(138)134-115(79-129(162)163)127(160)77-101(65-90-26-47-111(147)48-27-90)124(157)75-99(63-88-22-43-109(145)44-23-88)122(155)73-97(61-86-18-39-107(143)40-19-86)120(153)71-95(59-84-14-35-105(141)36-15-84)118(151)69-93(57-82-10-31-103(139)32-11-82)117(150)70-94(58-83-12-33-104(140)34-13-83)119(152)72-96(60-85-16-37-106(142)38-17-85)121(154)74-98(62-87-20-41-108(144)42-21-87)123(156)76-100(64-89-24-45-110(146)46-25-89)125(158)78-102(66-91-28-49-112(148)50-29-91)132(166)136-114(67-81-7-4-3-5-8-81)126(159)68-92(30-53-130(164)170-133)131(165)135-113(51-52-128(161)137-167)116(149)9-6-54-169-56-55-168-2/h3-5,7-8,10-29,31-50,92-102,113-115,139-148,167H,6,9,30,51-79,133H2,1-2H3,(H,134,138)(H,135,165)(H,136,166)(H,137,161)(H,162,163)/t92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,113-,114-,115+/m1/s1
InChIKey	JTVJYKAGYRQVDF-AQVRAIGHSA-N
XLogP	14.49
TPSA	651.85 Å²
H-Bond Donors	17
H-Bond Acceptors	33
Rotatable Bonds	76
Heavy Atoms	170
Complexity	—

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2331.63
LogP ≤ 5	14.49
H-Bond Donors ≤ 5	17
H-Bond Acceptors ≤ 10	33

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (3S,6R,9R,12R,15R,18R,21R,24R,27R,30R,33R)-3-acetamido-34-[[(2R,5R)-8-aminooxy-5-[[(4R)-1-(hydroxyamino)-8-(2-methoxyethoxy)-1,5-dioxooctan-4-yl]carbamoyl]-3,8-dioxo-1-phenyloctan-2-yl]amino]-6,9,12,15,18,21,24,27,30,33-decakis[(4-hydroxyphenyl)methyl]-4,7,10,13,16,19,22,25,28,31,34-undecaoxotetratriacontanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,6R,9R,12R,15R,18R,21R,24R,27R,30R,33R)-3-acetamido-34-[[(2R,5R)-8-aminooxy-5-[[(4R)-1-(hydroxyamino)-8-(2-methoxyethoxy)-1,5-dioxooctan-4-yl]carbamoyl]-3,8-dioxo-1-phenyloctan-2-yl]amino]-6,9,12,15,18,21,24,27,30,33-decakis[(4-hydroxyphenyl)methyl]-4,7,10,13,16,19,22,25,28,31,34-undecaoxotetratriacontanoic acid?

The IUPAC name of (3S,6R,9R,12R,15R,18R,21R,24R,27R,30R,33R)-3-acetamido-34-[[(2R,5R)-8-aminooxy-5-[[(4R)-1-(hydroxyamino)-8-(2-methoxyethoxy)-1,5-dioxooctan-4-yl]carbamoyl]-3,8-dioxo-1-phenyloctan-2-yl]amino]-6,9,12,15,18,21,24,27,30,33-decakis[(4-hydroxyphenyl)methyl]-4,7,10,13,16,19,22,25,28,31,34-undecaoxotetratriacontanoic acid (CID 160824395) is (3S,6R,9R,12R,15R,18R,21R,24R,27R,30R,33R)-3-acetamido-34-[[(2R,5R)-8-aminooxy-5-[[(4R)-1-(hydroxyamino)-8-(2-methoxyethoxy)-1,5-dioxooctan-4-yl]carbamoyl]-3,8-dioxo-1-phenyloctan-2-yl]amino]-6,9,12,15,18,21,24,27,30,33-decakis[(4-hydroxyphenyl)methyl]-4,7,10,13,16,19,22,25,28,31,34-undecaoxotetratriacontanoic acid.

What is the SMILES notation for (3S,6R,9R,12R,15R,18R,21R,24R,27R,30R,33R)-3-acetamido-34-[[(2R,5R)-8-aminooxy-5-[[(4R)-1-(hydroxyamino)-8-(2-methoxyethoxy)-1,5-dioxooctan-4-yl]carbamoyl]-3,8-dioxo-1-phenyloctan-2-yl]amino]-6,9,12,15,18,21,24,27,30,33-decakis[(4-hydroxyphenyl)methyl]-4,7,10,13,16,19,22,25,28,31,34-undecaoxotetratriacontanoic acid?

The canonical SMILES for (3S,6R,9R,12R,15R,18R,21R,24R,27R,30R,33R)-3-acetamido-34-[[(2R,5R)-8-aminooxy-5-[[(4R)-1-(hydroxyamino)-8-(2-methoxyethoxy)-1,5-dioxooctan-4-yl]carbamoyl]-3,8-dioxo-1-phenyloctan-2-yl]amino]-6,9,12,15,18,21,24,27,30,33-decakis[(4-hydroxyphenyl)methyl]-4,7,10,13,16,19,22,25,28,31,34-undecaoxotetratriacontanoic acid is COCCOCCCC(=O)[C@@H](CCC(=O)NO)NC(=O)[C@H](CCC(=O)ON)CC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H](CC(=O)[C@@H](CC(=O)[C@@H](CC(=O)[C@@H](CC(=O)[C@@H](CC(=O)[C@@H](CC(=O)[C@@H](CC(=O)[C@@H](CC(=O)[C@@H](CC(=O)[C@@H](CC(=O)[C@H](CC(=O)O)NC(C)=O)Cc1ccc(O)cc1)Cc1ccc(O)cc1)Cc1ccc(O)cc1)Cc1ccc(O)cc1)Cc1ccc(O)cc1)Cc1ccc(O)cc1)Cc1ccc(O)cc1)Cc1ccc(O)cc1)Cc1ccc(O)cc1)Cc1ccc(O)cc1.

What is the InChIKey of (3S,6R,9R,12R,15R,18R,21R,24R,27R,30R,33R)-3-acetamido-34-[[(2R,5R)-8-aminooxy-5-[[(4R)-1-(hydroxyamino)-8-(2-methoxyethoxy)-1,5-dioxooctan-4-yl]carbamoyl]-3,8-dioxo-1-phenyloctan-2-yl]amino]-6,9,12,15,18,21,24,27,30,33-decakis[(4-hydroxyphenyl)methyl]-4,7,10,13,16,19,22,25,28,31,34-undecaoxotetratriacontanoic acid?

The InChIKey is JTVJYKAGYRQVDF-AQVRAIGHSA-N. The full InChI is InChI=1S/C132H147N5O33/c1-80(138)134-115(79-129(162)163)127(160)77-101(65-90-26-47-111(147)48-27-90)124(157)75-99(63-88-22-43-109(145)44-23-88)122(155)73-97(61-86-18-39-107(143)40-19-86)120(153)71-95(59-84-14-35-105(141)36-15-84)118(151)69-93(57-82-10-31-103(139)32-11-82)117(150)70-94(58-83-12-33-104(140)34-13-83)119(152)72-96(60-85-16-37-106(142)38-17-85)121(154)74-98(62-87-20-41-108(144)42-21-87)123(156)76-100(64-89-24-45-110(146)46-25-89)125(158)78-102(66-91-28-49-112(148)50-29-91)132(166)136-114(67-81-7-4-3-5-8-81)126(159)68-92(30-53-130(164)170-133)131(165)135-113(51-52-128(161)137-167)116(149)9-6-54-169-56-55-168-2/h3-5,7-8,10-29,31-50,92-102,113-115,139-148,167H,6,9,30,51-79,133H2,1-2H3,(H,134,138)(H,135,165)(H,136,166)(H,137,161)(H,162,163)/t92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,113-,114-,115+/m1/s1.

What are the key properties of (3S,6R,9R,12R,15R,18R,21R,24R,27R,30R,33R)-3-acetamido-34-[[(2R,5R)-8-aminooxy-5-[[(4R)-1-(hydroxyamino)-8-(2-methoxyethoxy)-1,5-dioxooctan-4-yl]carbamoyl]-3,8-dioxo-1-phenyloctan-2-yl]amino]-6,9,12,15,18,21,24,27,30,33-decakis[(4-hydroxyphenyl)methyl]-4,7,10,13,16,19,22,25,28,31,34-undecaoxotetratriacontanoic acid?

Where does this data come from?

All data for (3S,6R,9R,12R,15R,18R,21R,24R,27R,30R,33R)-3-acetamido-34-[[(2R,5R)-8-aminooxy-5-[[(4R)-1-(hydroxyamino)-8-(2-methoxyethoxy)-1,5-dioxooctan-4-yl]carbamoyl]-3,8-dioxo-1-phenyloctan-2-yl]amino]-6,9,12,15,18,21,24,27,30,33-decakis[(4-hydroxyphenyl)methyl]-4,7,10,13,16,19,22,25,28,31,34-undecaoxotetratriacontanoic acid is sourced from PubChem (CID 160824395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).