[(13E,28R,29R,35R,36R,37R,39R)-36-[tert-butyl(dimethyl)silyl]oxy-37,39-difluoro-31-hydroxy-28-(hydroxymethyl)-31-sulfanylidene-27,30,33,38-tetraoxa-2,4,7,9,11,18,20,23,25-nonaza-31λ5-phosphaheptacyclo[33.2.1.126,29.02,6.05,10.017,22.021,25]nonatriaconta-3,5,7,9,13,17(22),18,20,23-nonaen-11-yl]-phenylmethanone

C39H48F2N9O8PSSi — CID 162105706

About [(13E,28R,29R,35R,36R,37R,39R)-36-[tert-butyl(dimethyl)silyl]oxy-37,39-difluoro-31-hydroxy-28-(hydroxymethyl)-31-sulfanylidene-27,30,33,38-tetraoxa-2,4,7,9,11,18,20,23,25-nonaza-31λ5-phosphaheptacyclo[33.2.1.126,29.02,6.05,10.017,22.021,25]nonatriaconta-3,5,7,9,13,17(22),18,20,23-nonaen-11-yl]-phenylmethanone

[(13E,28R,29R,35R,36R,37R,39R)-36-[tert-butyl(dimethyl)silyl]oxy-37,39-difluoro-31-hydroxy-28-(hydroxymethyl)-31-sulfanylidene-27,30,33,38-tetraoxa-2,4,7,9,11,18,20,23,25-nonaza-31λ5-phosphaheptacyclo[33.2.1.126,29.02,6.05,10.017,22.021,25]nonatriaconta-3,5,7,9,13,17(22),18,20,23-nonaen-11-yl]-phenylmethanone (PubChem CID 162105706) has the molecular formula C39H48F2N9O8PSSi and a molecular weight of 899.99 g/mol. Its IUPAC name is [(13E,28R,29R,35R,36R,37R,39R)-36-[tert-butyl(dimethyl)silyl]oxy-37,39-difluoro-31-hydroxy-28-(hydroxymethyl)-31-sulfanylidene-27,30,33,38-tetraoxa-2,4,7,9,11,18,20,23,25-nonaza-31λ5-phosphaheptacyclo[33.2.1.126,29.02,6.05,10.017,22.021,25]nonatriaconta-3,5,7,9,13,17(22),18,20,23-nonaen-11-yl]-phenylmethanone.

Molecular Properties

• Compound Name: [(13E,28R,29R,35R,36R,37R,39R)-36-[tert-butyl(dimethyl)silyl]oxy-37,39-difluoro-31-hydroxy-28-(hydroxymethyl)-31-sulfanylidene-27,30,33,38-tetraoxa-2,4,7,9,11,18,20,23,25-nonaza-31λ5-phosphaheptacyclo[33.2.1.126,29.02,6.05,10.017,22.021,25]nonatriaconta-3,5,7,9,13,17(22),18,20,23-nonaen-11-yl]-phenylmethanone
• PubChem CID: 162105706
• Molecular Formula: C39H48F2N9O8PSSi
• Molecular Weight: 899.99 g/mol
• Exact Mass: 899.28
• IUPAC Name: [(13E,28R,29R,35R,36R,37R,39R)-36-[tert-butyl(dimethyl)silyl]oxy-37,39-difluoro-31-hydroxy-28-(hydroxymethyl)-31-sulfanylidene-27,30,33,38-tetraoxa-2,4,7,9,11,18,20,23,25-nonaza-31λ5-phosphaheptacyclo[33.2.1.126,29.02,6.05,10.017,22.021,25]nonatriaconta-3,5,7,9,13,17(22),18,20,23-nonaen-11-yl]-phenylmethanone
• SMILES: CC(C)(C)[Si](C)(C)O[C@@H]1[C@H]2COCP(O)(=S)O[C@@H]3[C@@H](CO)OC([C@@H]3F)n3cnc4c(ncnc43)CC/C=C/CN(C(=O)c3ccccc3)c3ncnc4c3ncn4C(O2)[C@@H]1F
• InChI: InChI=1S/C39H48F2N9O8PSSi/c1-39(2,3)61(4,5)58-32-26-17-54-22-59(53,60)57-31-25(16-51)55-37(27(31)40)49-20-46-29-24(42-18-43-33(29)49)14-10-7-11-15-48(36(52)23-12-8-6-9-13-23)34-30-35(45-19-44-34)50(21-47-30)38(56-26)28(32)41/h6-9,11-13,18-21,25-28,31-32,37-38,51H,10,14-17,22H2,1-5H3,(H,53,60)/b11-7+/t25-,26-,27-,28-,31-,32-,37?,38?,59?/m1/s1
• InChIKey: OMZKYZZVDQIDKP-WCMRRVSASA-N
• XLogP: 5.33
• TPSA: 194.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 16
• Rotatable Bonds: 4
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	899.99
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(13E,28R,29R,35R,36R,37R,39R)-36-[tert-butyl(dimethyl)silyl]oxy-37,39-difluoro-31-hydroxy-28-(hydroxymethyl)-31-sulfanylidene-27,30,33,38-tetraoxa-2,4,7,9,11,18,20,23,25-nonaza-31λ5-phosphaheptacyclo[33.2.1.126,29.02,6.05,10.017,22.021,25]nonatriaconta-3,5,7,9,13,17(22),18,20,23-nonaen-11-yl]-phenylmethanone?

The IUPAC name of [(13E,28R,29R,35R,36R,37R,39R)-36-[tert-butyl(dimethyl)silyl]oxy-37,39-difluoro-31-hydroxy-28-(hydroxymethyl)-31-sulfanylidene-27,30,33,38-tetraoxa-2,4,7,9,11,18,20,23,25-nonaza-31λ5-phosphaheptacyclo[33.2.1.126,29.02,6.05,10.017,22.021,25]nonatriaconta-3,5,7,9,13,17(22),18,20,23-nonaen-11-yl]-phenylmethanone (CID 162105706) is [(13E,28R,29R,35R,36R,37R,39R)-36-[tert-butyl(dimethyl)silyl]oxy-37,39-difluoro-31-hydroxy-28-(hydroxymethyl)-31-sulfanylidene-27,30,33,38-tetraoxa-2,4,7,9,11,18,20,23,25-nonaza-31λ5-phosphaheptacyclo[33.2.1.126,29.02,6.05,10.017,22.021,25]nonatriaconta-3,5,7,9,13,17(22),18,20,23-nonaen-11-yl]-phenylmethanone.

What is the SMILES notation for [(13E,28R,29R,35R,36R,37R,39R)-36-[tert-butyl(dimethyl)silyl]oxy-37,39-difluoro-31-hydroxy-28-(hydroxymethyl)-31-sulfanylidene-27,30,33,38-tetraoxa-2,4,7,9,11,18,20,23,25-nonaza-31λ5-phosphaheptacyclo[33.2.1.126,29.02,6.05,10.017,22.021,25]nonatriaconta-3,5,7,9,13,17(22),18,20,23-nonaen-11-yl]-phenylmethanone?

The canonical SMILES for [(13E,28R,29R,35R,36R,37R,39R)-36-[tert-butyl(dimethyl)silyl]oxy-37,39-difluoro-31-hydroxy-28-(hydroxymethyl)-31-sulfanylidene-27,30,33,38-tetraoxa-2,4,7,9,11,18,20,23,25-nonaza-31λ5-phosphaheptacyclo[33.2.1.126,29.02,6.05,10.017,22.021,25]nonatriaconta-3,5,7,9,13,17(22),18,20,23-nonaen-11-yl]-phenylmethanone is CC(C)(C)[Si](C)(C)O[C@@H]1[C@H]2COCP(O)(=S)O[C@@H]3[C@@H](CO)OC([C@@H]3F)n3cnc4c(ncnc43)CC/C=C/CN(C(=O)c3ccccc3)c3ncnc4c3ncn4C(O2)[C@@H]1F.

What is the InChIKey of [(13E,28R,29R,35R,36R,37R,39R)-36-[tert-butyl(dimethyl)silyl]oxy-37,39-difluoro-31-hydroxy-28-(hydroxymethyl)-31-sulfanylidene-27,30,33,38-tetraoxa-2,4,7,9,11,18,20,23,25-nonaza-31λ5-phosphaheptacyclo[33.2.1.126,29.02,6.05,10.017,22.021,25]nonatriaconta-3,5,7,9,13,17(22),18,20,23-nonaen-11-yl]-phenylmethanone?

The InChIKey is OMZKYZZVDQIDKP-WCMRRVSASA-N. The full InChI is InChI=1S/C39H48F2N9O8PSSi/c1-39(2,3)61(4,5)58-32-26-17-54-22-59(53,60)57-31-25(16-51)55-37(27(31)40)49-20-46-29-24(42-18-43-33(29)49)14-10-7-11-15-48(36(52)23-12-8-6-9-13-23)34-30-35(45-19-44-34)50(21-47-30)38(56-26)28(32)41/h6-9,11-13,18-21,25-28,31-32,37-38,51H,10,14-17,22H2,1-5H3,(H,53,60)/b11-7+/t25-,26-,27-,28-,31-,32-,37?,38?,59?/m1/s1.

What are the key properties of [(13E,28R,29R,35R,36R,37R,39R)-36-[tert-butyl(dimethyl)silyl]oxy-37,39-difluoro-31-hydroxy-28-(hydroxymethyl)-31-sulfanylidene-27,30,33,38-tetraoxa-2,4,7,9,11,18,20,23,25-nonaza-31λ5-phosphaheptacyclo[33.2.1.126,29.02,6.05,10.017,22.021,25]nonatriaconta-3,5,7,9,13,17(22),18,20,23-nonaen-11-yl]-phenylmethanone?

[(13E,28R,29R,35R,36R,37R,39R)-36-[tert-butyl(dimethyl)silyl]oxy-37,39-difluoro-31-hydroxy-28-(hydroxymethyl)-31-sulfanylidene-27,30,33,38-tetraoxa-2,4,7,9,11,18,20,23,25-nonaza-31λ5-phosphaheptacyclo[33.2.1.126,29.02,6.05,10.017,22.021,25]nonatriaconta-3,5,7,9,13,17(22),18,20,23-nonaen-11-yl]-phenylmethanone has a molecular weight of 899.99 g/mol, XLogP of 5.33, 4 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [(13E,28R,29R,35R,36R,37R,39R)-36-[tert-butyl(dimethyl)silyl]oxy-37,39-difluoro-31-hydroxy-28-(hydroxymethyl)-31-sulfanylidene-27,30,33,38-tetraoxa-2,4,7,9,11,18,20,23,25-nonaza-31λ5-phosphaheptacyclo[33.2.1.126,29.02,6.05,10.017,22.021,25]nonatriaconta-3,5,7,9,13,17(22),18,20,23-nonaen-11-yl]-phenylmethanone is sourced from PubChem (CID 162105706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).