(4S,15'S,18'R)-2,15'-dimethylspiro[1,3-dioxolane-4,16'-28-oxa-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8,10,12,20,22,24,26-nonaene]-3'-one;(15S,16S,18R)-16-hydroxy-16-(hydroxymethyl)-15-methyl-28-oxa-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8,10,12,20,22,24,26-nonaen-3-one;methane

C55H48N6O8 — CID 159294189

About (4S,15'S,18'R)-2,15'-dimethylspiro[1,3-dioxolane-4,16'-28-oxa-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8,10,12,20,22,24,26-nonaene]-3'-one;(15S,16S,18R)-16-hydroxy-16-(hydroxymethyl)-15-methyl-28-oxa-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8,10,12,20,22,24,26-nonaen-3-one;methane

(4S,15'S,18'R)-2,15'-dimethylspiro[1,3-dioxolane-4,16'-28-oxa-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8,10,12,20,22,24,26-nonaene]-3'-one;(15S,16S,18R)-16-hydroxy-16-(hydroxymethyl)-15-methyl-28-oxa-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8,10,12,20,22,24,26-nonaen-3-one;methane (PubChem CID 159294189) has the molecular formula C55H48N6O8 and a molecular weight of 921.02 g/mol. Its IUPAC name is (4S,15'S,18'R)-2,15'-dimethylspiro[1,3-dioxolane-4,16'-28-oxa-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8,10,12,20,22,24,26-nonaene]-3'-one;(15S,16S,18R)-16-hydroxy-16-(hydroxymethyl)-15-methyl-28-oxa-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8,10,12,20,22,24,26-nonaen-3-one;methane.

Molecular Properties

• Compound Name: (4S,15'S,18'R)-2,15'-dimethylspiro[1,3-dioxolane-4,16'-28-oxa-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8,10,12,20,22,24,26-nonaene]-3'-one;(15S,16S,18R)-16-hydroxy-16-(hydroxymethyl)-15-methyl-28-oxa-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8,10,12,20,22,24,26-nonaen-3-one;methane
• PubChem CID: 159294189
• Molecular Formula: C55H48N6O8
• Molecular Weight: 921.02 g/mol
• Exact Mass: 920.35
• IUPAC Name: (4S,15'S,18'R)-2,15'-dimethylspiro[1,3-dioxolane-4,16'-28-oxa-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8,10,12,20,22,24,26-nonaene]-3'-one;(15S,16S,18R)-16-hydroxy-16-(hydroxymethyl)-15-methyl-28-oxa-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8,10,12,20,22,24,26-nonaen-3-one;methane
• SMILES: C.CC1OC[C@]2(C[C@H]3O[C@]2(C)n2c4ccccc4c4c5c(c6c7ccccc7n3c6c42)C(=O)NC5)O1.C[C@]12O[C@H](C[C@]1(O)CO)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)CNC4=O
• InChI: InChI=1S/C28H23N3O4.C26H21N3O4.CH4/c1-14-33-13-28(34-14)11-20-30-18-9-5-3-7-15(18)22-23-17(12-29-26(23)32)21-16-8-4-6-10-19(16)31(25(21)24(22)30)27(28,2)35-20;1-25-26(32,12-30)10-18(33-25)28-16-8-4-2-6-13(16)20-21-15(11-27-24(21)31)19-14-7-3-5-9-17(14)29(25)23(19)22(20)28;/h3-10,14,20H,11-13H2,1-2H3,(H,29,32);2-9,18,30,32H,10-12H2,1H3,(H,27,31);1H4/t14?,20-,27+,28+;18-,25+,26+;/m11./s1
• InChIKey: LAMVGMQIDMDFRE-KPVKPNANSA-N
• XLogP: 8.99
• TPSA: 155.30 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 1
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	921.02
LogP ≤ 5	8.99
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of (4S,15'S,18'R)-2,15'-dimethylspiro[1,3-dioxolane-4,16'-28-oxa-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8,10,12,20,22,24,26-nonaene]-3'-one;(15S,16S,18R)-16-hydroxy-16-(hydroxymethyl)-15-methyl-28-oxa-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8,10,12,20,22,24,26-nonaen-3-one;methane?

The IUPAC name of (4S,15'S,18'R)-2,15'-dimethylspiro[1,3-dioxolane-4,16'-28-oxa-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8,10,12,20,22,24,26-nonaene]-3'-one;(15S,16S,18R)-16-hydroxy-16-(hydroxymethyl)-15-methyl-28-oxa-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8,10,12,20,22,24,26-nonaen-3-one;methane (CID 159294189) is (4S,15'S,18'R)-2,15'-dimethylspiro[1,3-dioxolane-4,16'-28-oxa-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8,10,12,20,22,24,26-nonaene]-3'-one;(15S,16S,18R)-16-hydroxy-16-(hydroxymethyl)-15-methyl-28-oxa-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8,10,12,20,22,24,26-nonaen-3-one;methane.

What is the SMILES notation for (4S,15'S,18'R)-2,15'-dimethylspiro[1,3-dioxolane-4,16'-28-oxa-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8,10,12,20,22,24,26-nonaene]-3'-one;(15S,16S,18R)-16-hydroxy-16-(hydroxymethyl)-15-methyl-28-oxa-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8,10,12,20,22,24,26-nonaen-3-one;methane?

The canonical SMILES for (4S,15'S,18'R)-2,15'-dimethylspiro[1,3-dioxolane-4,16'-28-oxa-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8,10,12,20,22,24,26-nonaene]-3'-one;(15S,16S,18R)-16-hydroxy-16-(hydroxymethyl)-15-methyl-28-oxa-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8,10,12,20,22,24,26-nonaen-3-one;methane is C.CC1OC[C@]2(C[C@H]3O[C@]2(C)n2c4ccccc4c4c5c(c6c7ccccc7n3c6c42)C(=O)NC5)O1.C[C@]12O[C@H](C[C@]1(O)CO)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)CNC4=O.

What is the InChIKey of (4S,15'S,18'R)-2,15'-dimethylspiro[1,3-dioxolane-4,16'-28-oxa-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8,10,12,20,22,24,26-nonaene]-3'-one;(15S,16S,18R)-16-hydroxy-16-(hydroxymethyl)-15-methyl-28-oxa-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8,10,12,20,22,24,26-nonaen-3-one;methane?

The InChIKey is LAMVGMQIDMDFRE-KPVKPNANSA-N. The full InChI is InChI=1S/C28H23N3O4.C26H21N3O4.CH4/c1-14-33-13-28(34-14)11-20-30-18-9-5-3-7-15(18)22-23-17(12-29-26(23)32)21-16-8-4-6-10-19(16)31(25(21)24(22)30)27(28,2)35-20;1-25-26(32,12-30)10-18(33-25)28-16-8-4-2-6-13(16)20-21-15(11-27-24(21)31)19-14-7-3-5-9-17(14)29(25)23(19)22(20)28;/h3-10,14,20H,11-13H2,1-2H3,(H,29,32);2-9,18,30,32H,10-12H2,1H3,(H,27,31);1H4/t14?,20-,27+,28+;18-,25+,26+;/m11./s1.

What are the key properties of (4S,15'S,18'R)-2,15'-dimethylspiro[1,3-dioxolane-4,16'-28-oxa-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8,10,12,20,22,24,26-nonaene]-3'-one;(15S,16S,18R)-16-hydroxy-16-(hydroxymethyl)-15-methyl-28-oxa-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8,10,12,20,22,24,26-nonaen-3-one;methane?

(4S,15'S,18'R)-2,15'-dimethylspiro[1,3-dioxolane-4,16'-28-oxa-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8,10,12,20,22,24,26-nonaene]-3'-one;(15S,16S,18R)-16-hydroxy-16-(hydroxymethyl)-15-methyl-28-oxa-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8,10,12,20,22,24,26-nonaen-3-one;methane has a molecular weight of 921.02 g/mol, XLogP of 8.99, 1 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,15'S,18'R)-2,15'-dimethylspiro[1,3-dioxolane-4,16'-28-oxa-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8,10,12,20,22,24,26-nonaene]-3'-one;(15S,16S,18R)-16-hydroxy-16-(hydroxymethyl)-15-methyl-28-oxa-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8,10,12,20,22,24,26-nonaen-3-one;methane is sourced from PubChem (CID 159294189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).