(1S,2R,3S,4R,5R)-2,3,4-trihydroxy-5-[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]-3-prop-2-ynoxyphenoxy]cyclohexane-1-carboxylic acid

C47H56N2O14Si — CID 162009347

About (1S,2R,3S,4R,5R)-2,3,4-trihydroxy-5-[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]-3-prop-2-ynoxyphenoxy]cyclohexane-1-carboxylic acid

(1S,2R,3S,4R,5R)-2,3,4-trihydroxy-5-[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]-3-prop-2-ynoxyphenoxy]cyclohexane-1-carboxylic acid (PubChem CID 162009347) has the molecular formula C47H56N2O14Si and a molecular weight of 901.05 g/mol. Its IUPAC name is (1S,2R,3S,4R,5R)-2,3,4-trihydroxy-5-[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]-3-prop-2-ynoxyphenoxy]cyclohexane-1-carboxylic acid.

Molecular Properties

• Compound Name: (1S,2R,3S,4R,5R)-2,3,4-trihydroxy-5-[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]-3-prop-2-ynoxyphenoxy]cyclohexane-1-carboxylic acid
• PubChem CID: 162009347
• Molecular Formula: C47H56N2O14Si
• Molecular Weight: 901.05 g/mol
• Exact Mass: 900.35
• IUPAC Name: (1S,2R,3S,4R,5R)-2,3,4-trihydroxy-5-[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]-3-prop-2-ynoxyphenoxy]cyclohexane-1-carboxylic acid
• SMILES: C#CCOc1cc(O[C@@H]2C[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)ccc1COC(=O)CCCc1cc2c(cc1OC)C(=O)N1C=C(c3ccc(OC)cc3)CC1C(=O)N2COCC[Si](C)(C)C
• InChI: InChI=1S/C47H56N2O14Si/c1-7-17-61-39-22-33(63-40-24-35(47(56)57)42(51)44(53)43(40)52)16-13-30(39)26-62-41(50)10-8-9-29-20-36-34(23-38(29)59-3)45(54)48-25-31(28-11-14-32(58-2)15-12-28)21-37(48)46(55)49(36)27-60-18-19-64(4,5)6/h1,11-16,20,22-23,25,35,37,40,42-44,51-53H,8-10,17-19,21,24,26-27H2,2-6H3,(H,56,57)/t35-,37?,40+,42+,43-,44-/m0/s1
• InChIKey: BZFPHUVDSARWIK-HBOFVJCFSA-N
• XLogP: 4.63
• TPSA: 211.06 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 19
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	901.05
LogP ≤ 5	4.63
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S,2R,3S,4R,5R)-2,3,4-trihydroxy-5-[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]-3-prop-2-ynoxyphenoxy]cyclohexane-1-carboxylic acid?

The IUPAC name of (1S,2R,3S,4R,5R)-2,3,4-trihydroxy-5-[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]-3-prop-2-ynoxyphenoxy]cyclohexane-1-carboxylic acid (CID 162009347) is (1S,2R,3S,4R,5R)-2,3,4-trihydroxy-5-[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]-3-prop-2-ynoxyphenoxy]cyclohexane-1-carboxylic acid.

What is the SMILES notation for (1S,2R,3S,4R,5R)-2,3,4-trihydroxy-5-[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]-3-prop-2-ynoxyphenoxy]cyclohexane-1-carboxylic acid?

The canonical SMILES for (1S,2R,3S,4R,5R)-2,3,4-trihydroxy-5-[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]-3-prop-2-ynoxyphenoxy]cyclohexane-1-carboxylic acid is C#CCOc1cc(O[C@@H]2C[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)ccc1COC(=O)CCCc1cc2c(cc1OC)C(=O)N1C=C(c3ccc(OC)cc3)CC1C(=O)N2COCC[Si](C)(C)C.

What is the InChIKey of (1S,2R,3S,4R,5R)-2,3,4-trihydroxy-5-[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]-3-prop-2-ynoxyphenoxy]cyclohexane-1-carboxylic acid?

The InChIKey is BZFPHUVDSARWIK-HBOFVJCFSA-N. The full InChI is InChI=1S/C47H56N2O14Si/c1-7-17-61-39-22-33(63-40-24-35(47(56)57)42(51)44(53)43(40)52)16-13-30(39)26-62-41(50)10-8-9-29-20-36-34(23-38(29)59-3)45(54)48-25-31(28-11-14-32(58-2)15-12-28)21-37(48)46(55)49(36)27-60-18-19-64(4,5)6/h1,11-16,20,22-23,25,35,37,40,42-44,51-53H,8-10,17-19,21,24,26-27H2,2-6H3,(H,56,57)/t35-,37?,40+,42+,43-,44-/m0/s1.

What are the key properties of (1S,2R,3S,4R,5R)-2,3,4-trihydroxy-5-[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]-3-prop-2-ynoxyphenoxy]cyclohexane-1-carboxylic acid?

(1S,2R,3S,4R,5R)-2,3,4-trihydroxy-5-[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]-3-prop-2-ynoxyphenoxy]cyclohexane-1-carboxylic acid has a molecular weight of 901.05 g/mol, XLogP of 4.63, 19 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2R,3S,4R,5R)-2,3,4-trihydroxy-5-[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]-3-prop-2-ynoxyphenoxy]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 162009347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).