(14R,16S,17S,24S)-24-[tert-butyl(dimethyl)silyl]oxy-17-(dimethylamino)-2,4-dihydroxy-23,25-dioxo-21-phenylmethoxy-11-prop-2-enoxy-19-oxa-20-azahexacyclo[12.11.0.03,12.05,10.016,24.018,22]pentacosa-1,3,5(10),6,8,11,18(22),20-octaene-7-carbaldehyde

C42H46N2O9Si — CID 53259385

About (14R,16S,17S,24S)-24-[tert-butyl(dimethyl)silyl]oxy-17-(dimethylamino)-2,4-dihydroxy-23,25-dioxo-21-phenylmethoxy-11-prop-2-enoxy-19-oxa-20-azahexacyclo[12.11.0.03,12.05,10.016,24.018,22]pentacosa-1,3,5(10),6,8,11,18(22),20-octaene-7-carbaldehyde

(14R,16S,17S,24S)-24-[tert-butyl(dimethyl)silyl]oxy-17-(dimethylamino)-2,4-dihydroxy-23,25-dioxo-21-phenylmethoxy-11-prop-2-enoxy-19-oxa-20-azahexacyclo[12.11.0.03,12.05,10.016,24.018,22]pentacosa-1,3,5(10),6,8,11,18(22),20-octaene-7-carbaldehyde (PubChem CID 53259385) has the molecular formula C42H46N2O9Si and a molecular weight of 750.92 g/mol. Its IUPAC name is (14R,16S,17S,24S)-24-[tert-butyl(dimethyl)silyl]oxy-17-(dimethylamino)-2,4-dihydroxy-23,25-dioxo-21-phenylmethoxy-11-prop-2-enoxy-19-oxa-20-azahexacyclo[12.11.0.03,12.05,10.016,24.018,22]pentacosa-1,3,5(10),6,8,11,18(22),20-octaene-7-carbaldehyde.

Molecular Properties

• Compound Name: (14R,16S,17S,24S)-24-[tert-butyl(dimethyl)silyl]oxy-17-(dimethylamino)-2,4-dihydroxy-23,25-dioxo-21-phenylmethoxy-11-prop-2-enoxy-19-oxa-20-azahexacyclo[12.11.0.03,12.05,10.016,24.018,22]pentacosa-1,3,5(10),6,8,11,18(22),20-octaene-7-carbaldehyde
• PubChem CID: 53259385
• Molecular Formula: C42H46N2O9Si
• Molecular Weight: 750.92 g/mol
• Exact Mass: 750.30
• IUPAC Name: (14R,16S,17S,24S)-24-[tert-butyl(dimethyl)silyl]oxy-17-(dimethylamino)-2,4-dihydroxy-23,25-dioxo-21-phenylmethoxy-11-prop-2-enoxy-19-oxa-20-azahexacyclo[12.11.0.03,12.05,10.016,24.018,22]pentacosa-1,3,5(10),6,8,11,18(22),20-octaene-7-carbaldehyde
• SMILES: C=CCOc1c2c(c(O)c3cc(C=O)ccc13)C(O)=C1C(=O)[C@]3(O[Si](C)(C)C(C)(C)C)C(=O)c4c(OCc5ccccc5)noc4[C@@H](N(C)C)[C@@H]3C[C@@H]1C2
• InChI: InChI=1S/C42H46N2O9Si/c1-9-17-50-36-26-16-15-24(21-45)18-27(26)34(46)31-28(36)19-25-20-29-33(44(5)6)37-32(40(43-52-37)51-22-23-13-11-10-12-14-23)39(49)42(29,38(48)30(25)35(31)47)53-54(7,8)41(2,3)4/h9-16,18,21,25,29,33,46-47H,1,17,19-20,22H2,2-8H3/t25-,29-,33-,42-/m0/s1
• InChIKey: KOCFHIVDDRDFFG-UEDNBUCVSA-N
• XLogP: 7.78
• TPSA: 148.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	750.92
LogP ≤ 5	7.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (14R,16S,17S,24S)-24-[tert-butyl(dimethyl)silyl]oxy-17-(dimethylamino)-2,4-dihydroxy-23,25-dioxo-21-phenylmethoxy-11-prop-2-enoxy-19-oxa-20-azahexacyclo[12.11.0.03,12.05,10.016,24.018,22]pentacosa-1,3,5(10),6,8,11,18(22),20-octaene-7-carbaldehyde?

The IUPAC name of (14R,16S,17S,24S)-24-[tert-butyl(dimethyl)silyl]oxy-17-(dimethylamino)-2,4-dihydroxy-23,25-dioxo-21-phenylmethoxy-11-prop-2-enoxy-19-oxa-20-azahexacyclo[12.11.0.03,12.05,10.016,24.018,22]pentacosa-1,3,5(10),6,8,11,18(22),20-octaene-7-carbaldehyde (CID 53259385) is (14R,16S,17S,24S)-24-[tert-butyl(dimethyl)silyl]oxy-17-(dimethylamino)-2,4-dihydroxy-23,25-dioxo-21-phenylmethoxy-11-prop-2-enoxy-19-oxa-20-azahexacyclo[12.11.0.03,12.05,10.016,24.018,22]pentacosa-1,3,5(10),6,8,11,18(22),20-octaene-7-carbaldehyde.

What is the SMILES notation for (14R,16S,17S,24S)-24-[tert-butyl(dimethyl)silyl]oxy-17-(dimethylamino)-2,4-dihydroxy-23,25-dioxo-21-phenylmethoxy-11-prop-2-enoxy-19-oxa-20-azahexacyclo[12.11.0.03,12.05,10.016,24.018,22]pentacosa-1,3,5(10),6,8,11,18(22),20-octaene-7-carbaldehyde?

The canonical SMILES for (14R,16S,17S,24S)-24-[tert-butyl(dimethyl)silyl]oxy-17-(dimethylamino)-2,4-dihydroxy-23,25-dioxo-21-phenylmethoxy-11-prop-2-enoxy-19-oxa-20-azahexacyclo[12.11.0.03,12.05,10.016,24.018,22]pentacosa-1,3,5(10),6,8,11,18(22),20-octaene-7-carbaldehyde is C=CCOc1c2c(c(O)c3cc(C=O)ccc13)C(O)=C1C(=O)[C@]3(O[Si](C)(C)C(C)(C)C)C(=O)c4c(OCc5ccccc5)noc4[C@@H](N(C)C)[C@@H]3C[C@@H]1C2.

What is the InChIKey of (14R,16S,17S,24S)-24-[tert-butyl(dimethyl)silyl]oxy-17-(dimethylamino)-2,4-dihydroxy-23,25-dioxo-21-phenylmethoxy-11-prop-2-enoxy-19-oxa-20-azahexacyclo[12.11.0.03,12.05,10.016,24.018,22]pentacosa-1,3,5(10),6,8,11,18(22),20-octaene-7-carbaldehyde?

The InChIKey is KOCFHIVDDRDFFG-UEDNBUCVSA-N. The full InChI is InChI=1S/C42H46N2O9Si/c1-9-17-50-36-26-16-15-24(21-45)18-27(26)34(46)31-28(36)19-25-20-29-33(44(5)6)37-32(40(43-52-37)51-22-23-13-11-10-12-14-23)39(49)42(29,38(48)30(25)35(31)47)53-54(7,8)41(2,3)4/h9-16,18,21,25,29,33,46-47H,1,17,19-20,22H2,2-8H3/t25-,29-,33-,42-/m0/s1.

What are the key properties of (14R,16S,17S,24S)-24-[tert-butyl(dimethyl)silyl]oxy-17-(dimethylamino)-2,4-dihydroxy-23,25-dioxo-21-phenylmethoxy-11-prop-2-enoxy-19-oxa-20-azahexacyclo[12.11.0.03,12.05,10.016,24.018,22]pentacosa-1,3,5(10),6,8,11,18(22),20-octaene-7-carbaldehyde?

(14R,16S,17S,24S)-24-[tert-butyl(dimethyl)silyl]oxy-17-(dimethylamino)-2,4-dihydroxy-23,25-dioxo-21-phenylmethoxy-11-prop-2-enoxy-19-oxa-20-azahexacyclo[12.11.0.03,12.05,10.016,24.018,22]pentacosa-1,3,5(10),6,8,11,18(22),20-octaene-7-carbaldehyde has a molecular weight of 750.92 g/mol, XLogP of 7.78, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (14R,16S,17S,24S)-24-[tert-butyl(dimethyl)silyl]oxy-17-(dimethylamino)-2,4-dihydroxy-23,25-dioxo-21-phenylmethoxy-11-prop-2-enoxy-19-oxa-20-azahexacyclo[12.11.0.03,12.05,10.016,24.018,22]pentacosa-1,3,5(10),6,8,11,18(22),20-octaene-7-carbaldehyde is sourced from PubChem (CID 53259385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).