(2'S,3'R,8S,9S,12R,14S)-12-[3,4-dihydroxy-5-[[(1S,5S)-5-methylcyclohex-2-en-1-yl]methoxy]phenyl]-3',19-dihydroxy-9-[(1R)-1-hydroxy-3-(4-hydroxy-3-methoxyphenyl)propyl]-14-(methylaminomethyl)-2'-(1H-pyrrol-2-ylmethyl)spiro[2,4-diazapentacyclo[15.6.2.13,7.014,24.021,25]hexacosa-1(24),3,5,7(26),15,17(25),18,20,22-nonaene-8,1'-cyclopentane]-10-one

C59H66N4O9 — CID 162996401

About (2'S,3'R,8S,9S,12R,14S)-12-[3,4-dihydroxy-5-[[(1S,5S)-5-methylcyclohex-2-en-1-yl]methoxy]phenyl]-3',19-dihydroxy-9-[(1R)-1-hydroxy-3-(4-hydroxy-3-methoxyphenyl)propyl]-14-(methylaminomethyl)-2'-(1H-pyrrol-2-ylmethyl)spiro[2,4-diazapentacyclo[15.6.2.13,7.014,24.021,25]hexacosa-1(24),3,5,7(26),15,17(25),18,20,22-nonaene-8,1'-cyclopentane]-10-one

(2'S,3'R,8S,9S,12R,14S)-12-[3,4-dihydroxy-5-[[(1S,5S)-5-methylcyclohex-2-en-1-yl]methoxy]phenyl]-3',19-dihydroxy-9-[(1R)-1-hydroxy-3-(4-hydroxy-3-methoxyphenyl)propyl]-14-(methylaminomethyl)-2'-(1H-pyrrol-2-ylmethyl)spiro[2,4-diazapentacyclo[15.6.2.13,7.014,24.021,25]hexacosa-1(24),3,5,7(26),15,17(25),18,20,22-nonaene-8,1'-cyclopentane]-10-one (PubChem CID 162996401) has the molecular formula C59H66N4O9 and a molecular weight of 975.20 g/mol. Its IUPAC name is (2'S,3'R,8S,9S,12R,14S)-12-[3,4-dihydroxy-5-[[(1S,5S)-5-methylcyclohex-2-en-1-yl]methoxy]phenyl]-3',19-dihydroxy-9-[(1R)-1-hydroxy-3-(4-hydroxy-3-methoxyphenyl)propyl]-14-(methylaminomethyl)-2'-(1H-pyrrol-2-ylmethyl)spiro[2,4-diazapentacyclo[15.6.2.13,7.014,24.021,25]hexacosa-1(24),3,5,7(26),15,17(25),18,20,22-nonaene-8,1'-cyclopentane]-10-one.

Molecular Properties

• Compound Name: (2'S,3'R,8S,9S,12R,14S)-12-[3,4-dihydroxy-5-[[(1S,5S)-5-methylcyclohex-2-en-1-yl]methoxy]phenyl]-3',19-dihydroxy-9-[(1R)-1-hydroxy-3-(4-hydroxy-3-methoxyphenyl)propyl]-14-(methylaminomethyl)-2'-(1H-pyrrol-2-ylmethyl)spiro[2,4-diazapentacyclo[15.6.2.13,7.014,24.021,25]hexacosa-1(24),3,5,7(26),15,17(25),18,20,22-nonaene-8,1'-cyclopentane]-10-one
• PubChem CID: 162996401
• Molecular Formula: C59H66N4O9
• Molecular Weight: 975.20 g/mol
• Exact Mass: 974.48
• IUPAC Name: (2'S,3'R,8S,9S,12R,14S)-12-[3,4-dihydroxy-5-[[(1S,5S)-5-methylcyclohex-2-en-1-yl]methoxy]phenyl]-3',19-dihydroxy-9-[(1R)-1-hydroxy-3-(4-hydroxy-3-methoxyphenyl)propyl]-14-(methylaminomethyl)-2'-(1H-pyrrol-2-ylmethyl)spiro[2,4-diazapentacyclo[15.6.2.13,7.014,24.021,25]hexacosa-1(24),3,5,7(26),15,17(25),18,20,22-nonaene-8,1'-cyclopentane]-10-one
• SMILES: CNC[C@@]12C=Cc3cc(O)cc4ccc(c1c34)Nc1cc(ccn1)[C@]1(CC[C@@H](O)[C@H]1Cc1ccc[nH]1)[C@@H]([C@H](O)CCc1ccc(O)c(OC)c1)C(=O)C[C@H](c1cc(O)c(O)c(OC[C@@H]3C=CC[C@H](C)C3)c1)C2
• InChI: InChI=1S/C59H66N4O9/c1-34-6-4-7-36(22-34)32-72-52-28-39(26-50(69)57(52)70)40-27-49(68)56(48(67)14-10-35-9-13-47(66)51(23-35)71-3)59(19-16-46(65)44(59)30-42-8-5-20-61-42)41-17-21-62-53(29-41)63-45-12-11-37-24-43(64)25-38-15-18-58(31-40,33-60-2)55(45)54(37)38/h4-5,7-9,11-13,15,17-18,20-21,23-26,28-29,34,36,40,44,46,48,56,60-61,64-67,69-70H,6,10,14,16,19,22,27,30-33H2,1-3H3,(H,62,63)/t34-,36+,40-,44+,46+,48+,56-,58-,59-/m0/s1
• InChIKey: PHDMSQNUJLOEBC-QNLXPODLSA-N
• XLogP: 9.61
• TPSA: 209.65 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	975.20
LogP ≤ 5	9.61
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'S,3'R,8S,9S,12R,14S)-12-[3,4-dihydroxy-5-[[(1S,5S)-5-methylcyclohex-2-en-1-yl]methoxy]phenyl]-3',19-dihydroxy-9-[(1R)-1-hydroxy-3-(4-hydroxy-3-methoxyphenyl)propyl]-14-(methylaminomethyl)-2'-(1H-pyrrol-2-ylmethyl)spiro[2,4-diazapentacyclo[15.6.2.13,7.014,24.021,25]hexacosa-1(24),3,5,7(26),15,17(25),18,20,22-nonaene-8,1'-cyclopentane]-10-one?

The IUPAC name of (2'S,3'R,8S,9S,12R,14S)-12-[3,4-dihydroxy-5-[[(1S,5S)-5-methylcyclohex-2-en-1-yl]methoxy]phenyl]-3',19-dihydroxy-9-[(1R)-1-hydroxy-3-(4-hydroxy-3-methoxyphenyl)propyl]-14-(methylaminomethyl)-2'-(1H-pyrrol-2-ylmethyl)spiro[2,4-diazapentacyclo[15.6.2.13,7.014,24.021,25]hexacosa-1(24),3,5,7(26),15,17(25),18,20,22-nonaene-8,1'-cyclopentane]-10-one (CID 162996401) is (2'S,3'R,8S,9S,12R,14S)-12-[3,4-dihydroxy-5-[[(1S,5S)-5-methylcyclohex-2-en-1-yl]methoxy]phenyl]-3',19-dihydroxy-9-[(1R)-1-hydroxy-3-(4-hydroxy-3-methoxyphenyl)propyl]-14-(methylaminomethyl)-2'-(1H-pyrrol-2-ylmethyl)spiro[2,4-diazapentacyclo[15.6.2.13,7.014,24.021,25]hexacosa-1(24),3,5,7(26),15,17(25),18,20,22-nonaene-8,1'-cyclopentane]-10-one.

What is the SMILES notation for (2'S,3'R,8S,9S,12R,14S)-12-[3,4-dihydroxy-5-[[(1S,5S)-5-methylcyclohex-2-en-1-yl]methoxy]phenyl]-3',19-dihydroxy-9-[(1R)-1-hydroxy-3-(4-hydroxy-3-methoxyphenyl)propyl]-14-(methylaminomethyl)-2'-(1H-pyrrol-2-ylmethyl)spiro[2,4-diazapentacyclo[15.6.2.13,7.014,24.021,25]hexacosa-1(24),3,5,7(26),15,17(25),18,20,22-nonaene-8,1'-cyclopentane]-10-one?

The canonical SMILES for (2'S,3'R,8S,9S,12R,14S)-12-[3,4-dihydroxy-5-[[(1S,5S)-5-methylcyclohex-2-en-1-yl]methoxy]phenyl]-3',19-dihydroxy-9-[(1R)-1-hydroxy-3-(4-hydroxy-3-methoxyphenyl)propyl]-14-(methylaminomethyl)-2'-(1H-pyrrol-2-ylmethyl)spiro[2,4-diazapentacyclo[15.6.2.13,7.014,24.021,25]hexacosa-1(24),3,5,7(26),15,17(25),18,20,22-nonaene-8,1'-cyclopentane]-10-one is CNC[C@@]12C=Cc3cc(O)cc4ccc(c1c34)Nc1cc(ccn1)[C@]1(CC[C@@H](O)[C@H]1Cc1ccc[nH]1)[C@@H]([C@H](O)CCc1ccc(O)c(OC)c1)C(=O)C[C@H](c1cc(O)c(O)c(OC[C@@H]3C=CC[C@H](C)C3)c1)C2.

What is the InChIKey of (2'S,3'R,8S,9S,12R,14S)-12-[3,4-dihydroxy-5-[[(1S,5S)-5-methylcyclohex-2-en-1-yl]methoxy]phenyl]-3',19-dihydroxy-9-[(1R)-1-hydroxy-3-(4-hydroxy-3-methoxyphenyl)propyl]-14-(methylaminomethyl)-2'-(1H-pyrrol-2-ylmethyl)spiro[2,4-diazapentacyclo[15.6.2.13,7.014,24.021,25]hexacosa-1(24),3,5,7(26),15,17(25),18,20,22-nonaene-8,1'-cyclopentane]-10-one?

The InChIKey is PHDMSQNUJLOEBC-QNLXPODLSA-N. The full InChI is InChI=1S/C59H66N4O9/c1-34-6-4-7-36(22-34)32-72-52-28-39(26-50(69)57(52)70)40-27-49(68)56(48(67)14-10-35-9-13-47(66)51(23-35)71-3)59(19-16-46(65)44(59)30-42-8-5-20-61-42)41-17-21-62-53(29-41)63-45-12-11-37-24-43(64)25-38-15-18-58(31-40,33-60-2)55(45)54(37)38/h4-5,7-9,11-13,15,17-18,20-21,23-26,28-29,34,36,40,44,46,48,56,60-61,64-67,69-70H,6,10,14,16,19,22,27,30-33H2,1-3H3,(H,62,63)/t34-,36+,40-,44+,46+,48+,56-,58-,59-/m0/s1.

What are the key properties of (2'S,3'R,8S,9S,12R,14S)-12-[3,4-dihydroxy-5-[[(1S,5S)-5-methylcyclohex-2-en-1-yl]methoxy]phenyl]-3',19-dihydroxy-9-[(1R)-1-hydroxy-3-(4-hydroxy-3-methoxyphenyl)propyl]-14-(methylaminomethyl)-2'-(1H-pyrrol-2-ylmethyl)spiro[2,4-diazapentacyclo[15.6.2.13,7.014,24.021,25]hexacosa-1(24),3,5,7(26),15,17(25),18,20,22-nonaene-8,1'-cyclopentane]-10-one?

(2'S,3'R,8S,9S,12R,14S)-12-[3,4-dihydroxy-5-[[(1S,5S)-5-methylcyclohex-2-en-1-yl]methoxy]phenyl]-3',19-dihydroxy-9-[(1R)-1-hydroxy-3-(4-hydroxy-3-methoxyphenyl)propyl]-14-(methylaminomethyl)-2'-(1H-pyrrol-2-ylmethyl)spiro[2,4-diazapentacyclo[15.6.2.13,7.014,24.021,25]hexacosa-1(24),3,5,7(26),15,17(25),18,20,22-nonaene-8,1'-cyclopentane]-10-one has a molecular weight of 975.20 g/mol, XLogP of 9.61, 13 rotatable bonds, 9 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2'S,3'R,8S,9S,12R,14S)-12-[3,4-dihydroxy-5-[[(1S,5S)-5-methylcyclohex-2-en-1-yl]methoxy]phenyl]-3',19-dihydroxy-9-[(1R)-1-hydroxy-3-(4-hydroxy-3-methoxyphenyl)propyl]-14-(methylaminomethyl)-2'-(1H-pyrrol-2-ylmethyl)spiro[2,4-diazapentacyclo[15.6.2.13,7.014,24.021,25]hexacosa-1(24),3,5,7(26),15,17(25),18,20,22-nonaene-8,1'-cyclopentane]-10-one is sourced from PubChem (CID 162996401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).