8-[3-(dimethylamino)propoxy]-7,17-dihydroxy-12-(3-hydroxy-4-methoxyphenyl)-16-methoxy-1,4-diazapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,12,14,16,18,20-nonaen-3-one;2,2,2-trifluoroacetic acid

C34H32F3N3O9 — CID 162650905

IUPAC8-[3-(dimethylamino)propoxy]-7,17-dihydroxy-12-(3-hydroxy-4-methoxyphenyl)-16-methoxy-1,4-diazapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,12,14,16,18,20-nonaen-3-one;2,2,2-trifluoroacetic acid
SMILESCOc1ccc(-c2c3c4cc(OCCCN(C)C)c(O)cc4[nH]c(=O)c3n3ccc4cc(O)c(OC)cc4c23)cc1O.O=C(O)C(F)(F)F
InChIInChI=1S/C32H31N3O7.C2HF3O2/c1-34(2)9-5-11-42-27-15-20-21(16-24(27)38)33-32(39)31-29(20)28(18-6-7-25(40-3)22(36)13-18)30-19-14-26(41-4)23(37)12-17(19)8-10-35(30)31;3-2(4,5)1(6)7/h6-8,10,12-16,36-38H,5,9,11H2,1-4H3,(H,33,39);(H,6,7)
InChIKeyPZUDZTKIFNLAIQ-UHFFFAOYSA-N
MW683.64 g/mol
LogP5.85
Rot. Bonds8

About 8-[3-(dimethylamino)propoxy]-7,17-dihydroxy-12-(3-hydroxy-4-methoxyphenyl)-16-methoxy-1,4-diazapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,12,14,16,18,20-nonaen-3-one;2,2,2-trifluoroacetic acid

8-[3-(dimethylamino)propoxy]-7,17-dihydroxy-12-(3-hydroxy-4-methoxyphenyl)-16-methoxy-1,4-diazapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,12,14,16,18,20-nonaen-3-one;2,2,2-trifluoroacetic acid (PubChem CID 162650905) has the molecular formula C34H32F3N3O9 and a molecular weight of 683.64 g/mol. Its IUPAC name is 8-[3-(dimethylamino)propoxy]-7,17-dihydroxy-12-(3-hydroxy-4-methoxyphenyl)-16-methoxy-1,4-diazapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,12,14,16,18,20-nonaen-3-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name8-[3-(dimethylamino)propoxy]-7,17-dihydroxy-12-(3-hydroxy-4-methoxyphenyl)-16-methoxy-1,4-diazapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,12,14,16,18,20-nonaen-3-one;2,2,2-trifluoroacetic acid
PubChem CID162650905
Molecular FormulaC34H32F3N3O9
Molecular Weight683.64 g/mol
Exact Mass683.21
IUPAC Name8-[3-(dimethylamino)propoxy]-7,17-dihydroxy-12-(3-hydroxy-4-methoxyphenyl)-16-methoxy-1,4-diazapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,12,14,16,18,20-nonaen-3-one;2,2,2-trifluoroacetic acid
SMILESCOc1ccc(-c2c3c4cc(OCCCN(C)C)c(O)cc4[nH]c(=O)c3n3ccc4cc(O)c(OC)cc4c23)cc1O.O=C(O)C(F)(F)F
InChIInChI=1S/C32H31N3O7.C2HF3O2/c1-34(2)9-5-11-42-27-15-20-21(16-24(27)38)33-32(39)31-29(20)28(18-6-7-25(40-3)22(36)13-18)30-19-14-26(41-4)23(37)12-17(19)8-10-35(30)31;3-2(4,5)1(6)7/h6-8,10,12-16,36-38H,5,9,11H2,1-4H3,(H,33,39);(H,6,7)
InChIKeyPZUDZTKIFNLAIQ-UHFFFAOYSA-N
XLogP5.85
TPSA166.19 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500683.64
LogP ≤ 55.85
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 8-[3-(dimethylamino)propoxy]-7,17-dihydroxy-12-(3-hydroxy-4-methoxyphenyl)-16-methoxy-1,4-diazapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,12,14,16,18,20-nonaen-3-one;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-[3-(dimethylamino)propoxy]-7,17-dihydroxy-12-(3-hydroxy-4-methoxyphenyl)-16-methoxy-1,4-diazapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,12,14,16,18,20-nonaen-3-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 8-[3-(dimethylamino)propoxy]-7,17-dihydroxy-12-(3-hydroxy-4-methoxyphenyl)-16-methoxy-1,4-diazapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,12,14,16,18,20-nonaen-3-one;2,2,2-trifluoroacetic acid (CID 162650905) is 8-[3-(dimethylamino)propoxy]-7,17-dihydroxy-12-(3-hydroxy-4-methoxyphenyl)-16-methoxy-1,4-diazapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,12,14,16,18,20-nonaen-3-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 8-[3-(dimethylamino)propoxy]-7,17-dihydroxy-12-(3-hydroxy-4-methoxyphenyl)-16-methoxy-1,4-diazapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,12,14,16,18,20-nonaen-3-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 8-[3-(dimethylamino)propoxy]-7,17-dihydroxy-12-(3-hydroxy-4-methoxyphenyl)-16-methoxy-1,4-diazapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,12,14,16,18,20-nonaen-3-one;2,2,2-trifluoroacetic acid is COc1ccc(-c2c3c4cc(OCCCN(C)C)c(O)cc4[nH]c(=O)c3n3ccc4cc(O)c(OC)cc4c23)cc1O.O=C(O)C(F)(F)F.
What is the InChIKey of 8-[3-(dimethylamino)propoxy]-7,17-dihydroxy-12-(3-hydroxy-4-methoxyphenyl)-16-methoxy-1,4-diazapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,12,14,16,18,20-nonaen-3-one;2,2,2-trifluoroacetic acid?
The InChIKey is PZUDZTKIFNLAIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31N3O7.C2HF3O2/c1-34(2)9-5-11-42-27-15-20-21(16-24(27)38)33-32(39)31-29(20)28(18-6-7-25(40-3)22(36)13-18)30-19-14-26(41-4)23(37)12-17(19)8-10-35(30)31;3-2(4,5)1(6)7/h6-8,10,12-16,36-38H,5,9,11H2,1-4H3,(H,33,39);(H,6,7).
What are the key properties of 8-[3-(dimethylamino)propoxy]-7,17-dihydroxy-12-(3-hydroxy-4-methoxyphenyl)-16-methoxy-1,4-diazapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,12,14,16,18,20-nonaen-3-one;2,2,2-trifluoroacetic acid?
8-[3-(dimethylamino)propoxy]-7,17-dihydroxy-12-(3-hydroxy-4-methoxyphenyl)-16-methoxy-1,4-diazapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,12,14,16,18,20-nonaen-3-one;2,2,2-trifluoroacetic acid has a molecular weight of 683.64 g/mol, XLogP of 5.85, 8 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[3-(dimethylamino)propoxy]-7,17-dihydroxy-12-(3-hydroxy-4-methoxyphenyl)-16-methoxy-1,4-diazapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,12,14,16,18,20-nonaen-3-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 162650905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).