(2'S,3'S,15R,18S,19R)-15-[3,4-dihydroxy-5-(2-methylpropoxy)phenyl]-3',8-dihydroxy-18-[(1R)-1-hydroxy-3-(4-hydroxy-3-methoxyphenyl)propyl]-2'-(pyrrol-1-id-2-ylmethyl)spiro[2,23-diazatetracyclo[18.3.1.03,12.06,11]tetracosa-1(23),3(12),4,6(11),7,9,20(24),21-octaene-19,1'-cyclopentane]-17-one

C51H56N3O9- — CID 162887199

About (2'S,3'S,15R,18S,19R)-15-[3,4-dihydroxy-5-(2-methylpropoxy)phenyl]-3',8-dihydroxy-18-[(1R)-1-hydroxy-3-(4-hydroxy-3-methoxyphenyl)propyl]-2'-(pyrrol-1-id-2-ylmethyl)spiro[2,23-diazatetracyclo[18.3.1.03,12.06,11]tetracosa-1(23),3(12),4,6(11),7,9,20(24),21-octaene-19,1'-cyclopentane]-17-one

(2'S,3'S,15R,18S,19R)-15-[3,4-dihydroxy-5-(2-methylpropoxy)phenyl]-3',8-dihydroxy-18-[(1R)-1-hydroxy-3-(4-hydroxy-3-methoxyphenyl)propyl]-2'-(pyrrol-1-id-2-ylmethyl)spiro[2,23-diazatetracyclo[18.3.1.03,12.06,11]tetracosa-1(23),3(12),4,6(11),7,9,20(24),21-octaene-19,1'-cyclopentane]-17-one (PubChem CID 162887199) has the molecular formula C51H56N3O9- and a molecular weight of 855.02 g/mol. Its IUPAC name is (2'S,3'S,15R,18S,19R)-15-[3,4-dihydroxy-5-(2-methylpropoxy)phenyl]-3',8-dihydroxy-18-[(1R)-1-hydroxy-3-(4-hydroxy-3-methoxyphenyl)propyl]-2'-(pyrrol-1-id-2-ylmethyl)spiro[2,23-diazatetracyclo[18.3.1.03,12.06,11]tetracosa-1(23),3(12),4,6(11),7,9,20(24),21-octaene-19,1'-cyclopentane]-17-one.

Molecular Properties

• Compound Name: (2'S,3'S,15R,18S,19R)-15-[3,4-dihydroxy-5-(2-methylpropoxy)phenyl]-3',8-dihydroxy-18-[(1R)-1-hydroxy-3-(4-hydroxy-3-methoxyphenyl)propyl]-2'-(pyrrol-1-id-2-ylmethyl)spiro[2,23-diazatetracyclo[18.3.1.03,12.06,11]tetracosa-1(23),3(12),4,6(11),7,9,20(24),21-octaene-19,1'-cyclopentane]-17-one
• PubChem CID: 162887199
• Molecular Formula: C51H56N3O9-
• Molecular Weight: 855.02 g/mol
• Exact Mass: 854.40
• IUPAC Name: (2'S,3'S,15R,18S,19R)-15-[3,4-dihydroxy-5-(2-methylpropoxy)phenyl]-3',8-dihydroxy-18-[(1R)-1-hydroxy-3-(4-hydroxy-3-methoxyphenyl)propyl]-2'-(pyrrol-1-id-2-ylmethyl)spiro[2,23-diazatetracyclo[18.3.1.03,12.06,11]tetracosa-1(23),3(12),4,6(11),7,9,20(24),21-octaene-19,1'-cyclopentane]-17-one
• SMILES: COc1cc(CC[C@@H](O)[C@H]2C(=O)C[C@H](c3cc(O)c(O)c(OCC(C)C)c3)CCc3c(ccc4cc(O)ccc34)Nc3cc(ccn3)[C@@]23CC[C@H](O)[C@H]3Cc2ccc[n-]2)ccc1O
• InChI: InChI=1S/C51H56N3O9/c1-29(2)28-63-47-25-33(24-45(60)50(47)61)31-8-11-38-37-12-10-36(55)22-32(37)9-13-40(38)54-48-26-34(17-20-53-48)51(18-16-41(56)39(51)27-35-5-4-19-52-35)49(44(59)23-31)43(58)15-7-30-6-14-42(57)46(21-30)62-3/h4-6,9-10,12-14,17,19-22,24-26,29,31,39,41,43,49,55-58,60-61H,7-8,11,15-16,18,23,27-28H2,1-3H3,(H,53,54)/q-1/t31-,39-,41+,43-,49+,51-/m1/s1
• InChIKey: PNXYAHVDPBHITJ-FOVIJARMSA-N
• XLogP: 8.35
• TPSA: 195.93 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	855.02
LogP ≤ 5	8.35
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2'S,3'S,15R,18S,19R)-15-[3,4-dihydroxy-5-(2-methylpropoxy)phenyl]-3',8-dihydroxy-18-[(1R)-1-hydroxy-3-(4-hydroxy-3-methoxyphenyl)propyl]-2'-(pyrrol-1-id-2-ylmethyl)spiro[2,23-diazatetracyclo[18.3.1.03,12.06,11]tetracosa-1(23),3(12),4,6(11),7,9,20(24),21-octaene-19,1'-cyclopentane]-17-one?

The IUPAC name of (2'S,3'S,15R,18S,19R)-15-[3,4-dihydroxy-5-(2-methylpropoxy)phenyl]-3',8-dihydroxy-18-[(1R)-1-hydroxy-3-(4-hydroxy-3-methoxyphenyl)propyl]-2'-(pyrrol-1-id-2-ylmethyl)spiro[2,23-diazatetracyclo[18.3.1.03,12.06,11]tetracosa-1(23),3(12),4,6(11),7,9,20(24),21-octaene-19,1'-cyclopentane]-17-one (CID 162887199) is (2'S,3'S,15R,18S,19R)-15-[3,4-dihydroxy-5-(2-methylpropoxy)phenyl]-3',8-dihydroxy-18-[(1R)-1-hydroxy-3-(4-hydroxy-3-methoxyphenyl)propyl]-2'-(pyrrol-1-id-2-ylmethyl)spiro[2,23-diazatetracyclo[18.3.1.03,12.06,11]tetracosa-1(23),3(12),4,6(11),7,9,20(24),21-octaene-19,1'-cyclopentane]-17-one.

What is the SMILES notation for (2'S,3'S,15R,18S,19R)-15-[3,4-dihydroxy-5-(2-methylpropoxy)phenyl]-3',8-dihydroxy-18-[(1R)-1-hydroxy-3-(4-hydroxy-3-methoxyphenyl)propyl]-2'-(pyrrol-1-id-2-ylmethyl)spiro[2,23-diazatetracyclo[18.3.1.03,12.06,11]tetracosa-1(23),3(12),4,6(11),7,9,20(24),21-octaene-19,1'-cyclopentane]-17-one?

The canonical SMILES for (2'S,3'S,15R,18S,19R)-15-[3,4-dihydroxy-5-(2-methylpropoxy)phenyl]-3',8-dihydroxy-18-[(1R)-1-hydroxy-3-(4-hydroxy-3-methoxyphenyl)propyl]-2'-(pyrrol-1-id-2-ylmethyl)spiro[2,23-diazatetracyclo[18.3.1.03,12.06,11]tetracosa-1(23),3(12),4,6(11),7,9,20(24),21-octaene-19,1'-cyclopentane]-17-one is COc1cc(CC[C@@H](O)[C@H]2C(=O)C[C@H](c3cc(O)c(O)c(OCC(C)C)c3)CCc3c(ccc4cc(O)ccc34)Nc3cc(ccn3)[C@@]23CC[C@H](O)[C@H]3Cc2ccc[n-]2)ccc1O.

What is the InChIKey of (2'S,3'S,15R,18S,19R)-15-[3,4-dihydroxy-5-(2-methylpropoxy)phenyl]-3',8-dihydroxy-18-[(1R)-1-hydroxy-3-(4-hydroxy-3-methoxyphenyl)propyl]-2'-(pyrrol-1-id-2-ylmethyl)spiro[2,23-diazatetracyclo[18.3.1.03,12.06,11]tetracosa-1(23),3(12),4,6(11),7,9,20(24),21-octaene-19,1'-cyclopentane]-17-one?

The InChIKey is PNXYAHVDPBHITJ-FOVIJARMSA-N. The full InChI is InChI=1S/C51H56N3O9/c1-29(2)28-63-47-25-33(24-45(60)50(47)61)31-8-11-38-37-12-10-36(55)22-32(37)9-13-40(38)54-48-26-34(17-20-53-48)51(18-16-41(56)39(51)27-35-5-4-19-52-35)49(44(59)23-31)43(58)15-7-30-6-14-42(57)46(21-30)62-3/h4-6,9-10,12-14,17,19-22,24-26,29,31,39,41,43,49,55-58,60-61H,7-8,11,15-16,18,23,27-28H2,1-3H3,(H,53,54)/q-1/t31-,39-,41+,43-,49+,51-/m1/s1.

What are the key properties of (2'S,3'S,15R,18S,19R)-15-[3,4-dihydroxy-5-(2-methylpropoxy)phenyl]-3',8-dihydroxy-18-[(1R)-1-hydroxy-3-(4-hydroxy-3-methoxyphenyl)propyl]-2'-(pyrrol-1-id-2-ylmethyl)spiro[2,23-diazatetracyclo[18.3.1.03,12.06,11]tetracosa-1(23),3(12),4,6(11),7,9,20(24),21-octaene-19,1'-cyclopentane]-17-one?

(2'S,3'S,15R,18S,19R)-15-[3,4-dihydroxy-5-(2-methylpropoxy)phenyl]-3',8-dihydroxy-18-[(1R)-1-hydroxy-3-(4-hydroxy-3-methoxyphenyl)propyl]-2'-(pyrrol-1-id-2-ylmethyl)spiro[2,23-diazatetracyclo[18.3.1.03,12.06,11]tetracosa-1(23),3(12),4,6(11),7,9,20(24),21-octaene-19,1'-cyclopentane]-17-one has a molecular weight of 855.02 g/mol, XLogP of 8.35, 11 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2'S,3'S,15R,18S,19R)-15-[3,4-dihydroxy-5-(2-methylpropoxy)phenyl]-3',8-dihydroxy-18-[(1R)-1-hydroxy-3-(4-hydroxy-3-methoxyphenyl)propyl]-2'-(pyrrol-1-id-2-ylmethyl)spiro[2,23-diazatetracyclo[18.3.1.03,12.06,11]tetracosa-1(23),3(12),4,6(11),7,9,20(24),21-octaene-19,1'-cyclopentane]-17-one is sourced from PubChem (CID 162887199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).