methyl (2S,3S,4S,5R,6S)-4,5-diacetyloxy-6-[3-hydroxy-4-[4-[2-methoxy-8-(4-methoxyphenyl)-6,11-dioxo-5-(2-trimethylsilylethoxymethyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]butanoyloxymethyl]phenoxy]-3-methyloxane-2-carboxylate

C49H60N2O16Si — CID 158299592

About methyl (2S,3S,4S,5R,6S)-4,5-diacetyloxy-6-[3-hydroxy-4-[4-[2-methoxy-8-(4-methoxyphenyl)-6,11-dioxo-5-(2-trimethylsilylethoxymethyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]butanoyloxymethyl]phenoxy]-3-methyloxane-2-carboxylate

methyl (2S,3S,4S,5R,6S)-4,5-diacetyloxy-6-[3-hydroxy-4-[4-[2-methoxy-8-(4-methoxyphenyl)-6,11-dioxo-5-(2-trimethylsilylethoxymethyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]butanoyloxymethyl]phenoxy]-3-methyloxane-2-carboxylate (PubChem CID 158299592) has the molecular formula C49H60N2O16Si and a molecular weight of 961.10 g/mol. Its IUPAC name is methyl (2S,3S,4S,5R,6S)-4,5-diacetyloxy-6-[3-hydroxy-4-[4-[2-methoxy-8-(4-methoxyphenyl)-6,11-dioxo-5-(2-trimethylsilylethoxymethyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]butanoyloxymethyl]phenoxy]-3-methyloxane-2-carboxylate.

Molecular Properties

• Compound Name: methyl (2S,3S,4S,5R,6S)-4,5-diacetyloxy-6-[3-hydroxy-4-[4-[2-methoxy-8-(4-methoxyphenyl)-6,11-dioxo-5-(2-trimethylsilylethoxymethyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]butanoyloxymethyl]phenoxy]-3-methyloxane-2-carboxylate
• PubChem CID: 158299592
• Molecular Formula: C49H60N2O16Si
• Molecular Weight: 961.10 g/mol
• Exact Mass: 960.37
• IUPAC Name: methyl (2S,3S,4S,5R,6S)-4,5-diacetyloxy-6-[3-hydroxy-4-[4-[2-methoxy-8-(4-methoxyphenyl)-6,11-dioxo-5-(2-trimethylsilylethoxymethyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]butanoyloxymethyl]phenoxy]-3-methyloxane-2-carboxylate
• SMILES: COC(=O)[C@H]1O[C@@H](Oc2ccc(COC(=O)CCCc3cc4c(cc3OC)C(=O)N3C=C(c5ccc(OC)cc5)CC3C(=O)N4COCC[Si](C)(C)C)c(O)c2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1C
• InChI: InChI=1S/C49H60N2O16Si/c1-28-43(64-29(2)52)45(65-30(3)53)49(67-44(28)48(58)61-6)66-36-18-15-33(40(54)23-36)26-63-42(55)12-10-11-32-21-38-37(24-41(32)60-5)46(56)50-25-34(31-13-16-35(59-4)17-14-31)22-39(50)47(57)51(38)27-62-19-20-68(7,8)9/h13-18,21,23-25,28,39,43-45,49,54H,10-12,19-20,22,26-27H2,1-9H3/t28-,39?,43-,44-,45+,49+/m0/s1
• InChIKey: XMZPIKLLEZQVHO-WZRPGQTASA-N
• XLogP: 6.17
• TPSA: 212.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 16
• Rotatable Bonds: 19
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	961.10
LogP ≤ 5	6.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S,4S,5R,6S)-4,5-diacetyloxy-6-[3-hydroxy-4-[4-[2-methoxy-8-(4-methoxyphenyl)-6,11-dioxo-5-(2-trimethylsilylethoxymethyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]butanoyloxymethyl]phenoxy]-3-methyloxane-2-carboxylate?

The IUPAC name of methyl (2S,3S,4S,5R,6S)-4,5-diacetyloxy-6-[3-hydroxy-4-[4-[2-methoxy-8-(4-methoxyphenyl)-6,11-dioxo-5-(2-trimethylsilylethoxymethyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]butanoyloxymethyl]phenoxy]-3-methyloxane-2-carboxylate (CID 158299592) is methyl (2S,3S,4S,5R,6S)-4,5-diacetyloxy-6-[3-hydroxy-4-[4-[2-methoxy-8-(4-methoxyphenyl)-6,11-dioxo-5-(2-trimethylsilylethoxymethyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]butanoyloxymethyl]phenoxy]-3-methyloxane-2-carboxylate.

What is the SMILES notation for methyl (2S,3S,4S,5R,6S)-4,5-diacetyloxy-6-[3-hydroxy-4-[4-[2-methoxy-8-(4-methoxyphenyl)-6,11-dioxo-5-(2-trimethylsilylethoxymethyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]butanoyloxymethyl]phenoxy]-3-methyloxane-2-carboxylate?

The canonical SMILES for methyl (2S,3S,4S,5R,6S)-4,5-diacetyloxy-6-[3-hydroxy-4-[4-[2-methoxy-8-(4-methoxyphenyl)-6,11-dioxo-5-(2-trimethylsilylethoxymethyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]butanoyloxymethyl]phenoxy]-3-methyloxane-2-carboxylate is COC(=O)[C@H]1O[C@@H](Oc2ccc(COC(=O)CCCc3cc4c(cc3OC)C(=O)N3C=C(c5ccc(OC)cc5)CC3C(=O)N4COCC[Si](C)(C)C)c(O)c2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1C.

What is the InChIKey of methyl (2S,3S,4S,5R,6S)-4,5-diacetyloxy-6-[3-hydroxy-4-[4-[2-methoxy-8-(4-methoxyphenyl)-6,11-dioxo-5-(2-trimethylsilylethoxymethyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]butanoyloxymethyl]phenoxy]-3-methyloxane-2-carboxylate?

The InChIKey is XMZPIKLLEZQVHO-WZRPGQTASA-N. The full InChI is InChI=1S/C49H60N2O16Si/c1-28-43(64-29(2)52)45(65-30(3)53)49(67-44(28)48(58)61-6)66-36-18-15-33(40(54)23-36)26-63-42(55)12-10-11-32-21-38-37(24-41(32)60-5)46(56)50-25-34(31-13-16-35(59-4)17-14-31)22-39(50)47(57)51(38)27-62-19-20-68(7,8)9/h13-18,21,23-25,28,39,43-45,49,54H,10-12,19-20,22,26-27H2,1-9H3/t28-,39?,43-,44-,45+,49+/m0/s1.

What are the key properties of methyl (2S,3S,4S,5R,6S)-4,5-diacetyloxy-6-[3-hydroxy-4-[4-[2-methoxy-8-(4-methoxyphenyl)-6,11-dioxo-5-(2-trimethylsilylethoxymethyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]butanoyloxymethyl]phenoxy]-3-methyloxane-2-carboxylate?

methyl (2S,3S,4S,5R,6S)-4,5-diacetyloxy-6-[3-hydroxy-4-[4-[2-methoxy-8-(4-methoxyphenyl)-6,11-dioxo-5-(2-trimethylsilylethoxymethyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]butanoyloxymethyl]phenoxy]-3-methyloxane-2-carboxylate has a molecular weight of 961.10 g/mol, XLogP of 6.17, 19 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S,3S,4S,5R,6S)-4,5-diacetyloxy-6-[3-hydroxy-4-[4-[2-methoxy-8-(4-methoxyphenyl)-6,11-dioxo-5-(2-trimethylsilylethoxymethyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]butanoyloxymethyl]phenoxy]-3-methyloxane-2-carboxylate is sourced from PubChem (CID 158299592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).