16-[3-(dimethylamino)propyl]-9,18-dihydroxy-5,10,22-trimethoxy-13,15-dimethyl-16-azaheptacyclo[12.10.1.02,11.03,8.04,23.017,25.019,24]pentacosa-1(24),2(11),3(8),4(23),5,9,12,14,18,21-decaene-7,20-dione

C34H34N2O7 — CID 135437096

IUPAC16-[3-(dimethylamino)propyl]-9,18-dihydroxy-5,10,22-trimethoxy-13,15-dimethyl-16-azaheptacyclo[12.10.1.02,11.03,8.04,23.017,25.019,24]pentacosa-1(24),2(11),3(8),4(23),5,9,12,14,18,21-decaene-7,20-dione
SMILESCOc1c2c3c4c5c(c(=O)cc(OC)c5c5c(OC)cc(=O)c(c1O)c35)=C(O)C1C4C(=C(C)N1CCCN(C)C)C(C)=C2
InChIInChI=1S/C34H34N2O7/c1-14-11-16-22-27-24(33(40)34(16)43-7)18(38)13-19(41-5)25(27)26-20(42-6)12-17(37)23-29(26)28(22)30-21(14)15(2)36(31(30)32(23)39)10-8-9-35(3)4/h11-13,30-31,39-40H,8-10H2,1-7H3
InChIKeyABHIUOFQVSYJOJ-UHFFFAOYSA-N
MW582.65 g/mol
LogP3.84
Rot. Bonds7

About 16-[3-(dimethylamino)propyl]-9,18-dihydroxy-5,10,22-trimethoxy-13,15-dimethyl-16-azaheptacyclo[12.10.1.02,11.03,8.04,23.017,25.019,24]pentacosa-1(24),2(11),3(8),4(23),5,9,12,14,18,21-decaene-7,20-dione

16-[3-(dimethylamino)propyl]-9,18-dihydroxy-5,10,22-trimethoxy-13,15-dimethyl-16-azaheptacyclo[12.10.1.02,11.03,8.04,23.017,25.019,24]pentacosa-1(24),2(11),3(8),4(23),5,9,12,14,18,21-decaene-7,20-dione (PubChem CID 135437096) has the molecular formula C34H34N2O7 and a molecular weight of 582.65 g/mol. Its IUPAC name is 16-[3-(dimethylamino)propyl]-9,18-dihydroxy-5,10,22-trimethoxy-13,15-dimethyl-16-azaheptacyclo[12.10.1.02,11.03,8.04,23.017,25.019,24]pentacosa-1(24),2(11),3(8),4(23),5,9,12,14,18,21-decaene-7,20-dione.

Molecular Properties

Compound Name16-[3-(dimethylamino)propyl]-9,18-dihydroxy-5,10,22-trimethoxy-13,15-dimethyl-16-azaheptacyclo[12.10.1.02,11.03,8.04,23.017,25.019,24]pentacosa-1(24),2(11),3(8),4(23),5,9,12,14,18,21-decaene-7,20-dione
PubChem CID135437096
Molecular FormulaC34H34N2O7
Molecular Weight582.65 g/mol
Exact Mass582.24
IUPAC Name16-[3-(dimethylamino)propyl]-9,18-dihydroxy-5,10,22-trimethoxy-13,15-dimethyl-16-azaheptacyclo[12.10.1.02,11.03,8.04,23.017,25.019,24]pentacosa-1(24),2(11),3(8),4(23),5,9,12,14,18,21-decaene-7,20-dione
SMILESCOc1c2c3c4c5c(c(=O)cc(OC)c5c5c(OC)cc(=O)c(c1O)c35)=C(O)C1C4C(=C(C)N1CCCN(C)C)C(C)=C2
InChIInChI=1S/C34H34N2O7/c1-14-11-16-22-27-24(33(40)34(16)43-7)18(38)13-19(41-5)25(27)26-20(42-6)12-17(37)23-29(26)28(22)30-21(14)15(2)36(31(30)32(23)39)10-8-9-35(3)4/h11-13,30-31,39-40H,8-10H2,1-7H3
InChIKeyABHIUOFQVSYJOJ-UHFFFAOYSA-N
XLogP3.84
TPSA108.77 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500582.65
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 16-[3-(dimethylamino)propyl]-9,18-dihydroxy-5,10,22-trimethoxy-13,15-dimethyl-16-azaheptacyclo[12.10.1.02,11.03,8.04,23.017,25.019,24]pentacosa-1(24),2(11),3(8),4(23),5,9,12,14,18,21-decaene-7,20-dione with MolForge

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Related Compounds

9,17-dihydroxy-14-[N-[2-(2-hydroxyethoxy)ethyl]-C-methylcarbonimidoyl]-10-[3-(2-hydroxyethoxy)propyl]-5,16,21-trimethoxy-13-methylhexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(15),2,4(22),5,8,10,12,16,18(23),20-decaene-7,19-dione
CID 159019401
1-[3-(dimethylamino)propyl]-4-hydroxy-3-(5-methylfuran-2-carbonyl)-2-(3,4,5-trimethoxyphenyl)-2H-pyrrol-5-one
CID 3754983
(4Z)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione
CID 6279440
2-[3-(dimethylamino)propyl]-6-methoxy-1-(3,4,5-trimethoxyphenyl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 74773928
14-acetyl-9,17-dihydroxy-10-[3-(2-hydroxyethoxy)propyl]-5,16,21-trimethoxy-13-methylhexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(15),2,4(22),5,8,10,12,16,18(23),20-decaene-7,19-dione;9,17-dihydroxy-14-[N-[2-(2-hydroxyethoxy)ethyl]-C-methylcarbonimidoyl]-10-[3-(2-hydroxyethoxy)propyl]-5,16,21-trimethoxy-13-methylhexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(15),2,4(22),5,8,10,12,16,18(23),20-decaene-7,19-dione
CID 159019399
(5R)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-5-(4-hydroxy-3-methoxyphenyl)pyrrolidine-2,3-dione
CID 1167887
14-acetyl-10-(cyclopentylamino)-9,17-dihydroxy-5,16,21-trimethoxy-13-methylhexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(15),2(11),3(8),4(22),5,9,12,16,18(23),20-decaene-7,19-dione
CID 166811473
21-acetyl-3,18-dihydroxy-2,7,14,19-tetramethoxy-23-methyl-22,25-dioxaheptacyclo[19.3.1.01,10.04,9.08,13.011,20.012,17]pentacosa-3,6,8(13),9,11(20),12(17),14,18-octaene-5,16-dione
CID 162932749
(4E)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(3-propoxyphenyl)methylidene]-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione
CID 6120956
(5S)-5-(3,4-dimethoxyphenyl)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]pyrrolidine-2,3-dione
CID 1167875
(1R,21S,22S,24S)-3,18,22,24-tetrahydroxy-7,14,19-trimethoxy-22,24-dimethylheptacyclo[19.2.1.01,10.04,9.08,13.011,20.012,17]tetracosa-3,6,8(13),9,11(20),12(17),14,18-octaene-5,16-dione
CID 156580810
(4E)-4-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-1-[3-(dimethylamino)propyl]-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione
CID 108702636

Frequently Asked Questions

What is the IUPAC name of 16-[3-(dimethylamino)propyl]-9,18-dihydroxy-5,10,22-trimethoxy-13,15-dimethyl-16-azaheptacyclo[12.10.1.02,11.03,8.04,23.017,25.019,24]pentacosa-1(24),2(11),3(8),4(23),5,9,12,14,18,21-decaene-7,20-dione?
The IUPAC name of 16-[3-(dimethylamino)propyl]-9,18-dihydroxy-5,10,22-trimethoxy-13,15-dimethyl-16-azaheptacyclo[12.10.1.02,11.03,8.04,23.017,25.019,24]pentacosa-1(24),2(11),3(8),4(23),5,9,12,14,18,21-decaene-7,20-dione (CID 135437096) is 16-[3-(dimethylamino)propyl]-9,18-dihydroxy-5,10,22-trimethoxy-13,15-dimethyl-16-azaheptacyclo[12.10.1.02,11.03,8.04,23.017,25.019,24]pentacosa-1(24),2(11),3(8),4(23),5,9,12,14,18,21-decaene-7,20-dione.
What is the SMILES notation for 16-[3-(dimethylamino)propyl]-9,18-dihydroxy-5,10,22-trimethoxy-13,15-dimethyl-16-azaheptacyclo[12.10.1.02,11.03,8.04,23.017,25.019,24]pentacosa-1(24),2(11),3(8),4(23),5,9,12,14,18,21-decaene-7,20-dione?
The canonical SMILES for 16-[3-(dimethylamino)propyl]-9,18-dihydroxy-5,10,22-trimethoxy-13,15-dimethyl-16-azaheptacyclo[12.10.1.02,11.03,8.04,23.017,25.019,24]pentacosa-1(24),2(11),3(8),4(23),5,9,12,14,18,21-decaene-7,20-dione is COc1c2c3c4c5c(c(=O)cc(OC)c5c5c(OC)cc(=O)c(c1O)c35)=C(O)C1C4C(=C(C)N1CCCN(C)C)C(C)=C2.
What is the InChIKey of 16-[3-(dimethylamino)propyl]-9,18-dihydroxy-5,10,22-trimethoxy-13,15-dimethyl-16-azaheptacyclo[12.10.1.02,11.03,8.04,23.017,25.019,24]pentacosa-1(24),2(11),3(8),4(23),5,9,12,14,18,21-decaene-7,20-dione?
The InChIKey is ABHIUOFQVSYJOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H34N2O7/c1-14-11-16-22-27-24(33(40)34(16)43-7)18(38)13-19(41-5)25(27)26-20(42-6)12-17(37)23-29(26)28(22)30-21(14)15(2)36(31(30)32(23)39)10-8-9-35(3)4/h11-13,30-31,39-40H,8-10H2,1-7H3.
What are the key properties of 16-[3-(dimethylamino)propyl]-9,18-dihydroxy-5,10,22-trimethoxy-13,15-dimethyl-16-azaheptacyclo[12.10.1.02,11.03,8.04,23.017,25.019,24]pentacosa-1(24),2(11),3(8),4(23),5,9,12,14,18,21-decaene-7,20-dione?
16-[3-(dimethylamino)propyl]-9,18-dihydroxy-5,10,22-trimethoxy-13,15-dimethyl-16-azaheptacyclo[12.10.1.02,11.03,8.04,23.017,25.019,24]pentacosa-1(24),2(11),3(8),4(23),5,9,12,14,18,21-decaene-7,20-dione has a molecular weight of 582.65 g/mol, XLogP of 3.84, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 16-[3-(dimethylamino)propyl]-9,18-dihydroxy-5,10,22-trimethoxy-13,15-dimethyl-16-azaheptacyclo[12.10.1.02,11.03,8.04,23.017,25.019,24]pentacosa-1(24),2(11),3(8),4(23),5,9,12,14,18,21-decaene-7,20-dione is sourced from PubChem (CID 135437096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).