(2'R,3'S,13R,15R,18R,19S)-15-[3,4-dihydroxy-5-[[(1R,5R)-5-methylcyclohex-2-en-1-yl]methoxy]phenyl]-3',8-dihydroxy-18-[(1R)-1-hydroxy-3-(4-hydroxy-3-methoxyphenyl)propyl]-13-(methylaminomethyl)-2'-(1H-pyrrol-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

C57H66N4O9 — CID 162795405

About (2'R,3'S,13R,15R,18R,19S)-15-[3,4-dihydroxy-5-[[(1R,5R)-5-methylcyclohex-2-en-1-yl]methoxy]phenyl]-3',8-dihydroxy-18-[(1R)-1-hydroxy-3-(4-hydroxy-3-methoxyphenyl)propyl]-13-(methylaminomethyl)-2'-(1H-pyrrol-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'R,3'S,13R,15R,18R,19S)-15-[3,4-dihydroxy-5-[[(1R,5R)-5-methylcyclohex-2-en-1-yl]methoxy]phenyl]-3',8-dihydroxy-18-[(1R)-1-hydroxy-3-(4-hydroxy-3-methoxyphenyl)propyl]-13-(methylaminomethyl)-2'-(1H-pyrrol-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 162795405) has the molecular formula C57H66N4O9 and a molecular weight of 951.17 g/mol. Its IUPAC name is (2'R,3'S,13R,15R,18R,19S)-15-[3,4-dihydroxy-5-[[(1R,5R)-5-methylcyclohex-2-en-1-yl]methoxy]phenyl]-3',8-dihydroxy-18-[(1R)-1-hydroxy-3-(4-hydroxy-3-methoxyphenyl)propyl]-13-(methylaminomethyl)-2'-(1H-pyrrol-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'R,3'S,13R,15R,18R,19S)-15-[3,4-dihydroxy-5-[[(1R,5R)-5-methylcyclohex-2-en-1-yl]methoxy]phenyl]-3',8-dihydroxy-18-[(1R)-1-hydroxy-3-(4-hydroxy-3-methoxyphenyl)propyl]-13-(methylaminomethyl)-2'-(1H-pyrrol-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: 162795405
• Molecular Formula: C57H66N4O9
• Molecular Weight: 951.17 g/mol
• Exact Mass: 950.48
• IUPAC Name: (2'R,3'S,13R,15R,18R,19S)-15-[3,4-dihydroxy-5-[[(1R,5R)-5-methylcyclohex-2-en-1-yl]methoxy]phenyl]-3',8-dihydroxy-18-[(1R)-1-hydroxy-3-(4-hydroxy-3-methoxyphenyl)propyl]-13-(methylaminomethyl)-2'-(1H-pyrrol-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: CNC[C@@H]1C[C@@H](c2cc(O)c(O)c(OC[C@H]3C=CC[C@@H](C)C3)c2)CC(=O)[C@@H]([C@H](O)CCc2ccc(O)c(OC)c2)[C@@]2(CC[C@H](O)[C@@H]2Cc2ccc[nH]2)c2ccnc(c2)Nc2ccc3cc(O)ccc3c21
• InChI: InChI=1S/C57H66N4O9/c1-33-6-4-7-35(22-33)32-70-52-28-38(27-50(67)56(52)68)37-24-39(31-58-2)54-43-13-12-42(62)25-36(43)11-14-45(54)61-53-29-40(18-21-60-53)57(19-17-46(63)44(57)30-41-8-5-20-59-41)55(49(66)26-37)48(65)16-10-34-9-15-47(64)51(23-34)69-3/h4-5,7-9,11-15,18,20-21,23,25,27-29,33,35,37,39,44,46,48,55,58-59,62-65,67-68H,6,10,16-17,19,22,24,26,30-32H2,1-3H3,(H,60,61)/t33-,35+,37-,39+,44+,46+,48-,55-,57+/m1/s1
• InChIKey: NIPQKWQWOMMDFD-UNRBQNPRSA-N
• XLogP: 9.43
• TPSA: 209.65 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	951.17
LogP ≤ 5	9.43
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2'R,3'S,13R,15R,18R,19S)-15-[3,4-dihydroxy-5-[[(1R,5R)-5-methylcyclohex-2-en-1-yl]methoxy]phenyl]-3',8-dihydroxy-18-[(1R)-1-hydroxy-3-(4-hydroxy-3-methoxyphenyl)propyl]-13-(methylaminomethyl)-2'-(1H-pyrrol-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'R,3'S,13R,15R,18R,19S)-15-[3,4-dihydroxy-5-[[(1R,5R)-5-methylcyclohex-2-en-1-yl]methoxy]phenyl]-3',8-dihydroxy-18-[(1R)-1-hydroxy-3-(4-hydroxy-3-methoxyphenyl)propyl]-13-(methylaminomethyl)-2'-(1H-pyrrol-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 162795405) is (2'R,3'S,13R,15R,18R,19S)-15-[3,4-dihydroxy-5-[[(1R,5R)-5-methylcyclohex-2-en-1-yl]methoxy]phenyl]-3',8-dihydroxy-18-[(1R)-1-hydroxy-3-(4-hydroxy-3-methoxyphenyl)propyl]-13-(methylaminomethyl)-2'-(1H-pyrrol-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'R,3'S,13R,15R,18R,19S)-15-[3,4-dihydroxy-5-[[(1R,5R)-5-methylcyclohex-2-en-1-yl]methoxy]phenyl]-3',8-dihydroxy-18-[(1R)-1-hydroxy-3-(4-hydroxy-3-methoxyphenyl)propyl]-13-(methylaminomethyl)-2'-(1H-pyrrol-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'R,3'S,13R,15R,18R,19S)-15-[3,4-dihydroxy-5-[[(1R,5R)-5-methylcyclohex-2-en-1-yl]methoxy]phenyl]-3',8-dihydroxy-18-[(1R)-1-hydroxy-3-(4-hydroxy-3-methoxyphenyl)propyl]-13-(methylaminomethyl)-2'-(1H-pyrrol-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 CNC[C@@H]1C[C@@H](c2cc(O)c(O)c(OC[C@H]3C=CC[C@@H](C)C3)c2)CC(=O)[C@@H]([C@H](O)CCc2ccc(O)c(OC)c2)[C@@]2(CC[C@H](O)[C@@H]2Cc2ccc[nH]2)c2ccnc(c2)Nc2ccc3cc(O)ccc3c21.

What is the InChIKey of (2'R,3'S,13R,15R,18R,19S)-15-[3,4-dihydroxy-5-[[(1R,5R)-5-methylcyclohex-2-en-1-yl]methoxy]phenyl]-3',8-dihydroxy-18-[(1R)-1-hydroxy-3-(4-hydroxy-3-methoxyphenyl)propyl]-13-(methylaminomethyl)-2'-(1H-pyrrol-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 NIPQKWQWOMMDFD-UNRBQNPRSA-N. The full InChI is InChI=1S/C57H66N4O9/c1-33-6-4-7-35(22-33)32-70-52-28-38(27-50(67)56(52)68)37-24-39(31-58-2)54-43-13-12-42(62)25-36(43)11-14-45(54)61-53-29-40(18-21-60-53)57(19-17-46(63)44(57)30-41-8-5-20-59-41)55(49(66)26-37)48(65)16-10-34-9-15-47(64)51(23-34)69-3/h4-5,7-9,11-15,18,20-21,23,25,27-29,33,35,37,39,44,46,48,55,58-59,62-65,67-68H,6,10,16-17,19,22,24,26,30-32H2,1-3H3,(H,60,61)/t33-,35+,37-,39+,44+,46+,48-,55-,57+/m1/s1.

What are the key properties of (2'R,3'S,13R,15R,18R,19S)-15-[3,4-dihydroxy-5-[[(1R,5R)-5-methylcyclohex-2-en-1-yl]methoxy]phenyl]-3',8-dihydroxy-18-[(1R)-1-hydroxy-3-(4-hydroxy-3-methoxyphenyl)propyl]-13-(methylaminomethyl)-2'-(1H-pyrrol-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'R,3'S,13R,15R,18R,19S)-15-[3,4-dihydroxy-5-[[(1R,5R)-5-methylcyclohex-2-en-1-yl]methoxy]phenyl]-3',8-dihydroxy-18-[(1R)-1-hydroxy-3-(4-hydroxy-3-methoxyphenyl)propyl]-13-(methylaminomethyl)-2'-(1H-pyrrol-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 951.17 g/mol, XLogP of 9.43, 13 rotatable bonds, 9 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2'R,3'S,13R,15R,18R,19S)-15-[3,4-dihydroxy-5-[[(1R,5R)-5-methylcyclohex-2-en-1-yl]methoxy]phenyl]-3',8-dihydroxy-18-[(1R)-1-hydroxy-3-(4-hydroxy-3-methoxyphenyl)propyl]-13-(methylaminomethyl)-2'-(1H-pyrrol-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 162795405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).