[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-15-[(2R,3S)-2-[2-[(2R)-3-amino-2-[3-[2-[2-[2-[2-[2-[2-[[2-[2-[14-(3-carbamimidamidopropyl)-20-[(4-hydroxyphenyl)methyl]-11-(naphthalen-2-ylmethyl)-7,10,13,16,19,22-hexaoxo-23-(2-oxopropyl)-17-[4-(propan-2-ylamino)butyl]-3,25-dithia-6,9,15,21-tetrazabicyclo[25.4.0]hentriaconta-1(31),27,29-trien-5-yl]-2-oxoethyl]-6-(propan-2-ylamino)hexanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-oxopropyl]sulfanylacetyl]oxy-3-benzamido-3-phenylpropanoyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate

C135H181N13O33S3 — CID 158439167

About [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-15-[(2R,3S)-2-[2-[(2R)-3-amino-2-[3-[2-[2-[2-[2-[2-[2-[[2-[2-[14-(3-carbamimidamidopropyl)-20-[(4-hydroxyphenyl)methyl]-11-(naphthalen-2-ylmethyl)-7,10,13,16,19,22-hexaoxo-23-(2-oxopropyl)-17-[4-(propan-2-ylamino)butyl]-3,25-dithia-6,9,15,21-tetrazabicyclo[25.4.0]hentriaconta-1(31),27,29-trien-5-yl]-2-oxoethyl]-6-(propan-2-ylamino)hexanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-oxopropyl]sulfanylacetyl]oxy-3-benzamido-3-phenylpropanoyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate

[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-15-[(2R,3S)-2-[2-[(2R)-3-amino-2-[3-[2-[2-[2-[2-[2-[2-[[2-[2-[14-(3-carbamimidamidopropyl)-20-[(4-hydroxyphenyl)methyl]-11-(naphthalen-2-ylmethyl)-7,10,13,16,19,22-hexaoxo-23-(2-oxopropyl)-17-[4-(propan-2-ylamino)butyl]-3,25-dithia-6,9,15,21-tetrazabicyclo[25.4.0]hentriaconta-1(31),27,29-trien-5-yl]-2-oxoethyl]-6-(propan-2-ylamino)hexanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-oxopropyl]sulfanylacetyl]oxy-3-benzamido-3-phenylpropanoyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate (PubChem CID 158439167) has the molecular formula C135H181N13O33S3 and a molecular weight of 2610.19 g/mol. Its IUPAC name is [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-15-[(2R,3S)-2-[2-[(2R)-3-amino-2-[3-[2-[2-[2-[2-[2-[2-[[2-[2-[14-(3-carbamimidamidopropyl)-20-[(4-hydroxyphenyl)methyl]-11-(naphthalen-2-ylmethyl)-7,10,13,16,19,22-hexaoxo-23-(2-oxopropyl)-17-[4-(propan-2-ylamino)butyl]-3,25-dithia-6,9,15,21-tetrazabicyclo[25.4.0]hentriaconta-1(31),27,29-trien-5-yl]-2-oxoethyl]-6-(propan-2-ylamino)hexanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-oxopropyl]sulfanylacetyl]oxy-3-benzamido-3-phenylpropanoyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate.

Molecular Properties

• Compound Name: [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-15-[(2R,3S)-2-[2-[(2R)-3-amino-2-[3-[2-[2-[2-[2-[2-[2-[[2-[2-[14-(3-carbamimidamidopropyl)-20-[(4-hydroxyphenyl)methyl]-11-(naphthalen-2-ylmethyl)-7,10,13,16,19,22-hexaoxo-23-(2-oxopropyl)-17-[4-(propan-2-ylamino)butyl]-3,25-dithia-6,9,15,21-tetrazabicyclo[25.4.0]hentriaconta-1(31),27,29-trien-5-yl]-2-oxoethyl]-6-(propan-2-ylamino)hexanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-oxopropyl]sulfanylacetyl]oxy-3-benzamido-3-phenylpropanoyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
• PubChem CID: 158439167
• Molecular Formula: C135H181N13O33S3
• Molecular Weight: 2610.19 g/mol
• Exact Mass: 2608.20
• IUPAC Name: [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-15-[(2R,3S)-2-[2-[(2R)-3-amino-2-[3-[2-[2-[2-[2-[2-[2-[[2-[2-[14-(3-carbamimidamidopropyl)-20-[(4-hydroxyphenyl)methyl]-11-(naphthalen-2-ylmethyl)-7,10,13,16,19,22-hexaoxo-23-(2-oxopropyl)-17-[4-(propan-2-ylamino)butyl]-3,25-dithia-6,9,15,21-tetrazabicyclo[25.4.0]hentriaconta-1(31),27,29-trien-5-yl]-2-oxoethyl]-6-(propan-2-ylamino)hexanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-oxopropyl]sulfanylacetyl]oxy-3-benzamido-3-phenylpropanoyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
• SMILES: [H]/N=C(\N)NCCCC1NC(=O)C(CCCCNC(C)C)CC(=O)C(Cc2ccc(O)cc2)NC(=O)C(CC(C)=O)CSCc2ccccc2CSCC(C(=O)CC(CCCCNC(C)C)C(=O)NCCOCCOCCOCCOCCOCCOCCC(=O)N[C@@H](CSCC(=O)O[C@@H](C(=O)O[C@H]2C[C@@]3(O)[C@@H](OC(=O)c4ccccc4)[C@@H]4[C@]5(OC(C)=O)CO[C@@H]5C[C@H](O)[C@@]4(C)C(=O)[C@H](OC(C)=O)C(=C2C)C3(C)C)[C@@H](NC(=O)c2ccccc2)c2ccccc2)C(N)=O)NC(=O)CNC(=O)C(Cc2ccc3ccccc3c2)CC1=O
• InChI: InChI=1S/C135H181N13O33S3/c1-83(2)139-50-27-25-38-96(70-109(155)105-79-183-77-99-41-24-23-40-98(99)76-182-78-101(66-85(5)149)128(166)147-104(69-89-44-47-102(152)48-45-89)108(154)71-97(39-26-28-51-140-84(3)4)127(165)146-103(42-29-52-142-131(137)138)107(153)72-100(125(163)143-75-114(158)144-105)68-90-43-46-91-30-21-22-37-95(91)67-90)124(162)141-53-55-171-57-59-173-61-63-175-65-64-174-62-60-172-58-56-170-54-49-113(157)145-106(123(136)161)80-184-81-115(159)179-119(117(92-31-15-12-16-32-92)148-126(164)93-33-17-13-18-34-93)130(168)178-110-74-135(169)122(180-129(167)94-35-19-14-20-36-94)120-133(11,111(156)73-112-134(120,82-176-112)181-88(8)151)121(160)118(177-87(7)150)116(86(110)6)132(135,9)10/h12-24,30-37,40-41,43-48,67,83-84,96-97,100-101,103-106,110-112,117-120,122,139-140,152,156,169H,25-29,38-39,42,49-66,68-82H2,1-11H3,(H2,136,161)(H,141,162)(H,143,163)(H,144,158)(H,145,157)(H,146,165)(H,147,166)(H,148,164)(H4,137,138,142)/t96?,97?,100?,101?,103?,104?,105?,106-,110-,111-,112+,117-,118+,119+,120-,122-,133+,134-,135+/m0/s1
• InChIKey: HCPJFHSMVRXGMW-NLMVRICLSA-N
• XLogP: 9.61
• TPSA: 674.90 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 39
• Rotatable Bonds: 64
• Heavy Atoms: 184
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2610.19
LogP ≤ 5	9.61
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	39

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-15-[(2R,3S)-2-[2-[(2R)-3-amino-2-[3-[2-[2-[2-[2-[2-[2-[[2-[2-[14-(3-carbamimidamidopropyl)-20-[(4-hydroxyphenyl)methyl]-11-(naphthalen-2-ylmethyl)-7,10,13,16,19,22-hexaoxo-23-(2-oxopropyl)-17-[4-(propan-2-ylamino)butyl]-3,25-dithia-6,9,15,21-tetrazabicyclo[25.4.0]hentriaconta-1(31),27,29-trien-5-yl]-2-oxoethyl]-6-(propan-2-ylamino)hexanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-oxopropyl]sulfanylacetyl]oxy-3-benzamido-3-phenylpropanoyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate?

The IUPAC name of [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-15-[(2R,3S)-2-[2-[(2R)-3-amino-2-[3-[2-[2-[2-[2-[2-[2-[[2-[2-[14-(3-carbamimidamidopropyl)-20-[(4-hydroxyphenyl)methyl]-11-(naphthalen-2-ylmethyl)-7,10,13,16,19,22-hexaoxo-23-(2-oxopropyl)-17-[4-(propan-2-ylamino)butyl]-3,25-dithia-6,9,15,21-tetrazabicyclo[25.4.0]hentriaconta-1(31),27,29-trien-5-yl]-2-oxoethyl]-6-(propan-2-ylamino)hexanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-oxopropyl]sulfanylacetyl]oxy-3-benzamido-3-phenylpropanoyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate (CID 158439167) is [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-15-[(2R,3S)-2-[2-[(2R)-3-amino-2-[3-[2-[2-[2-[2-[2-[2-[[2-[2-[14-(3-carbamimidamidopropyl)-20-[(4-hydroxyphenyl)methyl]-11-(naphthalen-2-ylmethyl)-7,10,13,16,19,22-hexaoxo-23-(2-oxopropyl)-17-[4-(propan-2-ylamino)butyl]-3,25-dithia-6,9,15,21-tetrazabicyclo[25.4.0]hentriaconta-1(31),27,29-trien-5-yl]-2-oxoethyl]-6-(propan-2-ylamino)hexanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-oxopropyl]sulfanylacetyl]oxy-3-benzamido-3-phenylpropanoyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate.

What is the SMILES notation for [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-15-[(2R,3S)-2-[2-[(2R)-3-amino-2-[3-[2-[2-[2-[2-[2-[2-[[2-[2-[14-(3-carbamimidamidopropyl)-20-[(4-hydroxyphenyl)methyl]-11-(naphthalen-2-ylmethyl)-7,10,13,16,19,22-hexaoxo-23-(2-oxopropyl)-17-[4-(propan-2-ylamino)butyl]-3,25-dithia-6,9,15,21-tetrazabicyclo[25.4.0]hentriaconta-1(31),27,29-trien-5-yl]-2-oxoethyl]-6-(propan-2-ylamino)hexanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-oxopropyl]sulfanylacetyl]oxy-3-benzamido-3-phenylpropanoyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate?

The canonical SMILES for [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-15-[(2R,3S)-2-[2-[(2R)-3-amino-2-[3-[2-[2-[2-[2-[2-[2-[[2-[2-[14-(3-carbamimidamidopropyl)-20-[(4-hydroxyphenyl)methyl]-11-(naphthalen-2-ylmethyl)-7,10,13,16,19,22-hexaoxo-23-(2-oxopropyl)-17-[4-(propan-2-ylamino)butyl]-3,25-dithia-6,9,15,21-tetrazabicyclo[25.4.0]hentriaconta-1(31),27,29-trien-5-yl]-2-oxoethyl]-6-(propan-2-ylamino)hexanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-oxopropyl]sulfanylacetyl]oxy-3-benzamido-3-phenylpropanoyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate is [H]/N=C(\N)NCCCC1NC(=O)C(CCCCNC(C)C)CC(=O)C(Cc2ccc(O)cc2)NC(=O)C(CC(C)=O)CSCc2ccccc2CSCC(C(=O)CC(CCCCNC(C)C)C(=O)NCCOCCOCCOCCOCCOCCOCCC(=O)N[C@@H](CSCC(=O)O[C@@H](C(=O)O[C@H]2C[C@@]3(O)[C@@H](OC(=O)c4ccccc4)[C@@H]4[C@]5(OC(C)=O)CO[C@@H]5C[C@H](O)[C@@]4(C)C(=O)[C@H](OC(C)=O)C(=C2C)C3(C)C)[C@@H](NC(=O)c2ccccc2)c2ccccc2)C(N)=O)NC(=O)CNC(=O)C(Cc2ccc3ccccc3c2)CC1=O.

What is the InChIKey of [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-15-[(2R,3S)-2-[2-[(2R)-3-amino-2-[3-[2-[2-[2-[2-[2-[2-[[2-[2-[14-(3-carbamimidamidopropyl)-20-[(4-hydroxyphenyl)methyl]-11-(naphthalen-2-ylmethyl)-7,10,13,16,19,22-hexaoxo-23-(2-oxopropyl)-17-[4-(propan-2-ylamino)butyl]-3,25-dithia-6,9,15,21-tetrazabicyclo[25.4.0]hentriaconta-1(31),27,29-trien-5-yl]-2-oxoethyl]-6-(propan-2-ylamino)hexanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-oxopropyl]sulfanylacetyl]oxy-3-benzamido-3-phenylpropanoyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate?

The InChIKey is HCPJFHSMVRXGMW-NLMVRICLSA-N. The full InChI is InChI=1S/C135H181N13O33S3/c1-83(2)139-50-27-25-38-96(70-109(155)105-79-183-77-99-41-24-23-40-98(99)76-182-78-101(66-85(5)149)128(166)147-104(69-89-44-47-102(152)48-45-89)108(154)71-97(39-26-28-51-140-84(3)4)127(165)146-103(42-29-52-142-131(137)138)107(153)72-100(125(163)143-75-114(158)144-105)68-90-43-46-91-30-21-22-37-95(91)67-90)124(162)141-53-55-171-57-59-173-61-63-175-65-64-174-62-60-172-58-56-170-54-49-113(157)145-106(123(136)161)80-184-81-115(159)179-119(117(92-31-15-12-16-32-92)148-126(164)93-33-17-13-18-34-93)130(168)178-110-74-135(169)122(180-129(167)94-35-19-14-20-36-94)120-133(11,111(156)73-112-134(120,82-176-112)181-88(8)151)121(160)118(177-87(7)150)116(86(110)6)132(135,9)10/h12-24,30-37,40-41,43-48,67,83-84,96-97,100-101,103-106,110-112,117-120,122,139-140,152,156,169H,25-29,38-39,42,49-66,68-82H2,1-11H3,(H2,136,161)(H,141,162)(H,143,163)(H,144,158)(H,145,157)(H,146,165)(H,147,166)(H,148,164)(H4,137,138,142)/t96?,97?,100?,101?,103?,104?,105?,106-,110-,111-,112+,117-,118+,119+,120-,122-,133+,134-,135+/m0/s1.

What are the key properties of [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-15-[(2R,3S)-2-[2-[(2R)-3-amino-2-[3-[2-[2-[2-[2-[2-[2-[[2-[2-[14-(3-carbamimidamidopropyl)-20-[(4-hydroxyphenyl)methyl]-11-(naphthalen-2-ylmethyl)-7,10,13,16,19,22-hexaoxo-23-(2-oxopropyl)-17-[4-(propan-2-ylamino)butyl]-3,25-dithia-6,9,15,21-tetrazabicyclo[25.4.0]hentriaconta-1(31),27,29-trien-5-yl]-2-oxoethyl]-6-(propan-2-ylamino)hexanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-oxopropyl]sulfanylacetyl]oxy-3-benzamido-3-phenylpropanoyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate?

[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-15-[(2R,3S)-2-[2-[(2R)-3-amino-2-[3-[2-[2-[2-[2-[2-[2-[[2-[2-[14-(3-carbamimidamidopropyl)-20-[(4-hydroxyphenyl)methyl]-11-(naphthalen-2-ylmethyl)-7,10,13,16,19,22-hexaoxo-23-(2-oxopropyl)-17-[4-(propan-2-ylamino)butyl]-3,25-dithia-6,9,15,21-tetrazabicyclo[25.4.0]hentriaconta-1(31),27,29-trien-5-yl]-2-oxoethyl]-6-(propan-2-ylamino)hexanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-oxopropyl]sulfanylacetyl]oxy-3-benzamido-3-phenylpropanoyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate has a molecular weight of 2610.19 g/mol, XLogP of 9.61, 64 rotatable bonds, 16 hydrogen bond donors, and 39 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-15-[(2R,3S)-2-[2-[(2R)-3-amino-2-[3-[2-[2-[2-[2-[2-[2-[[2-[2-[14-(3-carbamimidamidopropyl)-20-[(4-hydroxyphenyl)methyl]-11-(naphthalen-2-ylmethyl)-7,10,13,16,19,22-hexaoxo-23-(2-oxopropyl)-17-[4-(propan-2-ylamino)butyl]-3,25-dithia-6,9,15,21-tetrazabicyclo[25.4.0]hentriaconta-1(31),27,29-trien-5-yl]-2-oxoethyl]-6-(propan-2-ylamino)hexanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-oxopropyl]sulfanylacetyl]oxy-3-benzamido-3-phenylpropanoyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate is sourced from PubChem (CID 158439167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).