10-acetyl-4-[6-[(1S)-1-benzamido-3-[[(1S,2S,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-2-benzoyloxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl]oxy]-3-oxo-1-phenylpropan-2-yl]oxy-3-ethyl-2,6-dioxohexyl]-7-[3-[[(4S)-10-[(2S,5S,11S,14R)-14-benzyl-5-(3-carbamimidamidopropyl)-11-(carboxymethyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]-1-[4-[(2S,5S,11S,14R)-14-benzyl-5-(3-carbamimidamidopropyl)-11-(carboxymethyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]butylamino]-1,5-dioxodecan-4-yl]amino]-3-oxopropyl]-5,8-dioxotridecanedioate

C133H171N19O40-2 — CID 58518934

About 10-acetyl-4-[6-[(1S)-1-benzamido-3-[[(1S,2S,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-2-benzoyloxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl]oxy]-3-oxo-1-phenylpropan-2-yl]oxy-3-ethyl-2,6-dioxohexyl]-7-[3-[[(4S)-10-[(2S,5S,11S,14R)-14-benzyl-5-(3-carbamimidamidopropyl)-11-(carboxymethyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]-1-[4-[(2S,5S,11S,14R)-14-benzyl-5-(3-carbamimidamidopropyl)-11-(carboxymethyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]butylamino]-1,5-dioxodecan-4-yl]amino]-3-oxopropyl]-5,8-dioxotridecanedioate

10-acetyl-4-[6-[(1S)-1-benzamido-3-[[(1S,2S,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-2-benzoyloxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl]oxy]-3-oxo-1-phenylpropan-2-yl]oxy-3-ethyl-2,6-dioxohexyl]-7-[3-[[(4S)-10-[(2S,5S,11S,14R)-14-benzyl-5-(3-carbamimidamidopropyl)-11-(carboxymethyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]-1-[4-[(2S,5S,11S,14R)-14-benzyl-5-(3-carbamimidamidopropyl)-11-(carboxymethyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]butylamino]-1,5-dioxodecan-4-yl]amino]-3-oxopropyl]-5,8-dioxotridecanedioate (PubChem CID 58518934) has the molecular formula C133H171N19O40-2 and a molecular weight of 2675.92 g/mol. Its IUPAC name is 10-acetyl-4-[6-[(1S)-1-benzamido-3-[[(1S,2S,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-2-benzoyloxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl]oxy]-3-oxo-1-phenylpropan-2-yl]oxy-3-ethyl-2,6-dioxohexyl]-7-[3-[[(4S)-10-[(2S,5S,11S,14R)-14-benzyl-5-(3-carbamimidamidopropyl)-11-(carboxymethyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]-1-[4-[(2S,5S,11S,14R)-14-benzyl-5-(3-carbamimidamidopropyl)-11-(carboxymethyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]butylamino]-1,5-dioxodecan-4-yl]amino]-3-oxopropyl]-5,8-dioxotridecanedioate.

Molecular Properties

• Compound Name: 10-acetyl-4-[6-[(1S)-1-benzamido-3-[[(1S,2S,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-2-benzoyloxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl]oxy]-3-oxo-1-phenylpropan-2-yl]oxy-3-ethyl-2,6-dioxohexyl]-7-[3-[[(4S)-10-[(2S,5S,11S,14R)-14-benzyl-5-(3-carbamimidamidopropyl)-11-(carboxymethyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]-1-[4-[(2S,5S,11S,14R)-14-benzyl-5-(3-carbamimidamidopropyl)-11-(carboxymethyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]butylamino]-1,5-dioxodecan-4-yl]amino]-3-oxopropyl]-5,8-dioxotridecanedioate
• PubChem CID: 58518934
• Molecular Formula: C133H171N19O40-2
• Molecular Weight: 2675.92 g/mol
• Exact Mass: 2674.19
• IUPAC Name: 10-acetyl-4-[6-[(1S)-1-benzamido-3-[[(1S,2S,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-2-benzoyloxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl]oxy]-3-oxo-1-phenylpropan-2-yl]oxy-3-ethyl-2,6-dioxohexyl]-7-[3-[[(4S)-10-[(2S,5S,11S,14R)-14-benzyl-5-(3-carbamimidamidopropyl)-11-(carboxymethyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]-1-[4-[(2S,5S,11S,14R)-14-benzyl-5-(3-carbamimidamidopropyl)-11-(carboxymethyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]butylamino]-1,5-dioxodecan-4-yl]amino]-3-oxopropyl]-5,8-dioxotridecanedioate
• SMILES: [H]/N=C(/N)NCCC[C@@H]1NC(=O)[C@H](CCCCCC(=O)[C@H](CCC(=O)NCCCC[C@@H]2NC(=O)[C@@H](Cc3ccccc3)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCN/C(N)=N/[H])NC2=O)NC(=O)CCC(CC(=O)C(CCC(=O)[O-])CC(=O)C(CC)CCC(=O)OC(C(=O)O[C@H]2C[C@@]3(O)C(OC(=O)c4ccccc4)C4[C@](C)(C(=O)[C@H](OC(C)=O)C(=C2C)C3(C)C)[C@@H](O)C[C@H]2OC[C@@]42OC(C)=O)[C@@H](NC(=O)c2ccccc2)c2ccccc2)C(=O)CC(CCC(=O)[O-])C(C)=O)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O
• InChI: InChI=1S/C133H173N19O40/c1-9-78(50-56-109(173)190-113(111(79-36-20-12-21-37-79)152-117(175)80-38-22-13-23-39-80)127(185)189-98-68-133(186)116(191-126(184)81-40-24-14-25-41-81)114-131(8,99(160)67-100-132(114,71-187-100)192-75(5)155)115(174)112(188-74(4)154)110(72(98)2)130(133,6)7)95(157)63-84(49-55-106(167)168)97(159)64-83(96(158)62-82(73(3)153)48-54-105(165)166)47-52-102(162)143-85(94(156)46-27-15-26-42-88-120(178)146-86(44-30-58-139-128(134)135)118(176)141-69-103(163)144-92(65-107(169)170)124(182)150-90(122(180)148-88)60-76-32-16-10-17-33-76)51-53-101(161)138-57-29-28-43-89-121(179)147-87(45-31-59-140-129(136)137)119(177)142-70-104(164)145-93(66-108(171)172)125(183)151-91(123(181)149-89)61-77-34-18-11-19-35-77/h10-14,16-25,32-41,78,82-93,98-100,111-114,116,160,186H,9,15,26-31,42-71H2,1-8H3,(H,138,161)(H,141,176)(H,142,177)(H,143,162)(H,144,163)(H,145,164)(H,146,178)(H,147,179)(H,148,180)(H,149,181)(H,150,182)(H,151,183)(H,152,175)(H,165,166)(H,167,168)(H,169,170)(H,171,172)(H4,134,135,139)(H4,136,137,140)/p-2/t78?,82?,83?,84?,85-,86-,87-,88-,89-,90+,91+,92-,93-,98-,99-,100+,111-,112+,113?,114?,116?,131+,132-,133+/m0/s1
• InChIKey: XCTFYKJASIQUKN-NFAHJTARSA-L
• XLogP: -0.58
• TPSA: 940.57 Ų
• H-Bond Donors: 23
• H-Bond Acceptors: 40
• Rotatable Bonds: 66
• Heavy Atoms: 192
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2675.92
LogP ≤ 5	-0.58
H-Bond Donors ≤ 5	23
H-Bond Acceptors ≤ 10	40

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 10-acetyl-4-[6-[(1S)-1-benzamido-3-[[(1S,2S,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-2-benzoyloxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl]oxy]-3-oxo-1-phenylpropan-2-yl]oxy-3-ethyl-2,6-dioxohexyl]-7-[3-[[(4S)-10-[(2S,5S,11S,14R)-14-benzyl-5-(3-carbamimidamidopropyl)-11-(carboxymethyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]-1-[4-[(2S,5S,11S,14R)-14-benzyl-5-(3-carbamimidamidopropyl)-11-(carboxymethyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]butylamino]-1,5-dioxodecan-4-yl]amino]-3-oxopropyl]-5,8-dioxotridecanedioate?

The IUPAC name of 10-acetyl-4-[6-[(1S)-1-benzamido-3-[[(1S,2S,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-2-benzoyloxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl]oxy]-3-oxo-1-phenylpropan-2-yl]oxy-3-ethyl-2,6-dioxohexyl]-7-[3-[[(4S)-10-[(2S,5S,11S,14R)-14-benzyl-5-(3-carbamimidamidopropyl)-11-(carboxymethyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]-1-[4-[(2S,5S,11S,14R)-14-benzyl-5-(3-carbamimidamidopropyl)-11-(carboxymethyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]butylamino]-1,5-dioxodecan-4-yl]amino]-3-oxopropyl]-5,8-dioxotridecanedioate (CID 58518934) is 10-acetyl-4-[6-[(1S)-1-benzamido-3-[[(1S,2S,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-2-benzoyloxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl]oxy]-3-oxo-1-phenylpropan-2-yl]oxy-3-ethyl-2,6-dioxohexyl]-7-[3-[[(4S)-10-[(2S,5S,11S,14R)-14-benzyl-5-(3-carbamimidamidopropyl)-11-(carboxymethyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]-1-[4-[(2S,5S,11S,14R)-14-benzyl-5-(3-carbamimidamidopropyl)-11-(carboxymethyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]butylamino]-1,5-dioxodecan-4-yl]amino]-3-oxopropyl]-5,8-dioxotridecanedioate.

What is the SMILES notation for 10-acetyl-4-[6-[(1S)-1-benzamido-3-[[(1S,2S,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-2-benzoyloxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl]oxy]-3-oxo-1-phenylpropan-2-yl]oxy-3-ethyl-2,6-dioxohexyl]-7-[3-[[(4S)-10-[(2S,5S,11S,14R)-14-benzyl-5-(3-carbamimidamidopropyl)-11-(carboxymethyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]-1-[4-[(2S,5S,11S,14R)-14-benzyl-5-(3-carbamimidamidopropyl)-11-(carboxymethyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]butylamino]-1,5-dioxodecan-4-yl]amino]-3-oxopropyl]-5,8-dioxotridecanedioate?

The canonical SMILES for 10-acetyl-4-[6-[(1S)-1-benzamido-3-[[(1S,2S,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-2-benzoyloxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl]oxy]-3-oxo-1-phenylpropan-2-yl]oxy-3-ethyl-2,6-dioxohexyl]-7-[3-[[(4S)-10-[(2S,5S,11S,14R)-14-benzyl-5-(3-carbamimidamidopropyl)-11-(carboxymethyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]-1-[4-[(2S,5S,11S,14R)-14-benzyl-5-(3-carbamimidamidopropyl)-11-(carboxymethyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]butylamino]-1,5-dioxodecan-4-yl]amino]-3-oxopropyl]-5,8-dioxotridecanedioate is [H]/N=C(/N)NCCC[C@@H]1NC(=O)[C@H](CCCCCC(=O)[C@H](CCC(=O)NCCCC[C@@H]2NC(=O)[C@@H](Cc3ccccc3)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCN/C(N)=N/[H])NC2=O)NC(=O)CCC(CC(=O)C(CCC(=O)[O-])CC(=O)C(CC)CCC(=O)OC(C(=O)O[C@H]2C[C@@]3(O)C(OC(=O)c4ccccc4)C4[C@](C)(C(=O)[C@H](OC(C)=O)C(=C2C)C3(C)C)[C@@H](O)C[C@H]2OC[C@@]42OC(C)=O)[C@@H](NC(=O)c2ccccc2)c2ccccc2)C(=O)CC(CCC(=O)[O-])C(C)=O)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O.

What is the InChIKey of 10-acetyl-4-[6-[(1S)-1-benzamido-3-[[(1S,2S,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-2-benzoyloxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl]oxy]-3-oxo-1-phenylpropan-2-yl]oxy-3-ethyl-2,6-dioxohexyl]-7-[3-[[(4S)-10-[(2S,5S,11S,14R)-14-benzyl-5-(3-carbamimidamidopropyl)-11-(carboxymethyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]-1-[4-[(2S,5S,11S,14R)-14-benzyl-5-(3-carbamimidamidopropyl)-11-(carboxymethyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]butylamino]-1,5-dioxodecan-4-yl]amino]-3-oxopropyl]-5,8-dioxotridecanedioate?

The InChIKey is XCTFYKJASIQUKN-NFAHJTARSA-L. The full InChI is InChI=1S/C133H173N19O40/c1-9-78(50-56-109(173)190-113(111(79-36-20-12-21-37-79)152-117(175)80-38-22-13-23-39-80)127(185)189-98-68-133(186)116(191-126(184)81-40-24-14-25-41-81)114-131(8,99(160)67-100-132(114,71-187-100)192-75(5)155)115(174)112(188-74(4)154)110(72(98)2)130(133,6)7)95(157)63-84(49-55-106(167)168)97(159)64-83(96(158)62-82(73(3)153)48-54-105(165)166)47-52-102(162)143-85(94(156)46-27-15-26-42-88-120(178)146-86(44-30-58-139-128(134)135)118(176)141-69-103(163)144-92(65-107(169)170)124(182)150-90(122(180)148-88)60-76-32-16-10-17-33-76)51-53-101(161)138-57-29-28-43-89-121(179)147-87(45-31-59-140-129(136)137)119(177)142-70-104(164)145-93(66-108(171)172)125(183)151-91(123(181)149-89)61-77-34-18-11-19-35-77/h10-14,16-25,32-41,78,82-93,98-100,111-114,116,160,186H,9,15,26-31,42-71H2,1-8H3,(H,138,161)(H,141,176)(H,142,177)(H,143,162)(H,144,163)(H,145,164)(H,146,178)(H,147,179)(H,148,180)(H,149,181)(H,150,182)(H,151,183)(H,152,175)(H,165,166)(H,167,168)(H,169,170)(H,171,172)(H4,134,135,139)(H4,136,137,140)/p-2/t78?,82?,83?,84?,85-,86-,87-,88-,89-,90+,91+,92-,93-,98-,99-,100+,111-,112+,113?,114?,116?,131+,132-,133+/m0/s1.

What are the key properties of 10-acetyl-4-[6-[(1S)-1-benzamido-3-[[(1S,2S,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-2-benzoyloxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl]oxy]-3-oxo-1-phenylpropan-2-yl]oxy-3-ethyl-2,6-dioxohexyl]-7-[3-[[(4S)-10-[(2S,5S,11S,14R)-14-benzyl-5-(3-carbamimidamidopropyl)-11-(carboxymethyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]-1-[4-[(2S,5S,11S,14R)-14-benzyl-5-(3-carbamimidamidopropyl)-11-(carboxymethyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]butylamino]-1,5-dioxodecan-4-yl]amino]-3-oxopropyl]-5,8-dioxotridecanedioate?

10-acetyl-4-[6-[(1S)-1-benzamido-3-[[(1S,2S,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-2-benzoyloxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl]oxy]-3-oxo-1-phenylpropan-2-yl]oxy-3-ethyl-2,6-dioxohexyl]-7-[3-[[(4S)-10-[(2S,5S,11S,14R)-14-benzyl-5-(3-carbamimidamidopropyl)-11-(carboxymethyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]-1-[4-[(2S,5S,11S,14R)-14-benzyl-5-(3-carbamimidamidopropyl)-11-(carboxymethyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]butylamino]-1,5-dioxodecan-4-yl]amino]-3-oxopropyl]-5,8-dioxotridecanedioate has a molecular weight of 2675.92 g/mol, XLogP of -0.58, 66 rotatable bonds, 23 hydrogen bond donors, and 40 hydrogen bond acceptors.

Where does this data come from?

All data for 10-acetyl-4-[6-[(1S)-1-benzamido-3-[[(1S,2S,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-2-benzoyloxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl]oxy]-3-oxo-1-phenylpropan-2-yl]oxy-3-ethyl-2,6-dioxohexyl]-7-[3-[[(4S)-10-[(2S,5S,11S,14R)-14-benzyl-5-(3-carbamimidamidopropyl)-11-(carboxymethyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]-1-[4-[(2S,5S,11S,14R)-14-benzyl-5-(3-carbamimidamidopropyl)-11-(carboxymethyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]butylamino]-1,5-dioxodecan-4-yl]amino]-3-oxopropyl]-5,8-dioxotridecanedioate is sourced from PubChem (CID 58518934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).