1,9-difluoro-18-hydroxy-15-(2-hydroxyacetyl)-14-[[hydroxy(3-phenylpropyl)amino]methyl]-2,16-dimethyltetracyclo[9.7.0.02,8.012,16]octadeca-3,6,7-trien-5-one

C32H39F2NO5 — CID 123602120

IUPAC1,9-difluoro-18-hydroxy-15-(2-hydroxyacetyl)-14-[[hydroxy(3-phenylpropyl)amino]methyl]-2,16-dimethyltetracyclo[9.7.0.02,8.012,16]octadeca-3,6,7-trien-5-one
SMILESCC12CC(O)C3(F)C(CC(F)C4=C=CC(=O)C=CC43C)C1CC(CN(O)CCCc1ccccc1)C2C(=O)CO
InChIInChI=1S/C32H39F2NO5/c1-30-17-28(39)32(34)25(16-26(33)23-11-10-22(37)12-13-31(23,32)2)24(30)15-21(29(30)27(38)19-36)18-35(40)14-6-9-20-7-4-3-5-8-20/h3-5,7-8,10,12-13,21,24-26,28-29,36,39-40H,6,9,14-19H2,1-2H3
InChIKeyRQLAPJZNWIPLFE-UHFFFAOYSA-N
MW555.66 g/mol
LogP4.19
Rot. Bonds8

About 1,9-difluoro-18-hydroxy-15-(2-hydroxyacetyl)-14-[[hydroxy(3-phenylpropyl)amino]methyl]-2,16-dimethyltetracyclo[9.7.0.02,8.012,16]octadeca-3,6,7-trien-5-one

1,9-difluoro-18-hydroxy-15-(2-hydroxyacetyl)-14-[[hydroxy(3-phenylpropyl)amino]methyl]-2,16-dimethyltetracyclo[9.7.0.02,8.012,16]octadeca-3,6,7-trien-5-one (PubChem CID 123602120) has the molecular formula C32H39F2NO5 and a molecular weight of 555.66 g/mol. Its IUPAC name is 1,9-difluoro-18-hydroxy-15-(2-hydroxyacetyl)-14-[[hydroxy(3-phenylpropyl)amino]methyl]-2,16-dimethyltetracyclo[9.7.0.02,8.012,16]octadeca-3,6,7-trien-5-one.

Molecular Properties

Compound Name1,9-difluoro-18-hydroxy-15-(2-hydroxyacetyl)-14-[[hydroxy(3-phenylpropyl)amino]methyl]-2,16-dimethyltetracyclo[9.7.0.02,8.012,16]octadeca-3,6,7-trien-5-one
PubChem CID123602120
Molecular FormulaC32H39F2NO5
Molecular Weight555.66 g/mol
Exact Mass555.28
IUPAC Name1,9-difluoro-18-hydroxy-15-(2-hydroxyacetyl)-14-[[hydroxy(3-phenylpropyl)amino]methyl]-2,16-dimethyltetracyclo[9.7.0.02,8.012,16]octadeca-3,6,7-trien-5-one
SMILESCC12CC(O)C3(F)C(CC(F)C4=C=CC(=O)C=CC43C)C1CC(CN(O)CCCc1ccccc1)C2C(=O)CO
InChIInChI=1S/C32H39F2NO5/c1-30-17-28(39)32(34)25(16-26(33)23-11-10-22(37)12-13-31(23,32)2)24(30)15-21(29(30)27(38)19-36)18-35(40)14-6-9-20-7-4-3-5-8-20/h3-5,7-8,10,12-13,21,24-26,28-29,36,39-40H,6,9,14-19H2,1-2H3
InChIKeyRQLAPJZNWIPLFE-UHFFFAOYSA-N
XLogP4.19
TPSA98.07 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.66
LogP ≤ 54.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1,9-difluoro-18-hydroxy-15-(2-hydroxyacetyl)-14-[[hydroxy(3-phenylpropyl)amino]methyl]-2,16-dimethyltetracyclo[9.7.0.02,8.012,16]octadeca-3,6,7-trien-5-one with MolForge

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Related Compounds

(6S,8S,9R,10S,11S,13S,14S,16R,17S)-6,9-difluoro-11-hydroxy-17-(2-hydroxyacetyl)-16-[(N-hydroxyanilino)methyl]-10,13-dimethyl-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-3-one
CID 129233411
(6S,8S,9R,10S,11S,13S,16R,17S)-6,9-difluoro-16-[[(4-fluorophenyl)methyl-hydroxyamino]methyl]-11-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-3-one
CID 129233392
(6R,8S,9R,10S,11R,13S,14S,16S,17S)-6,9-difluoro-11-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-3-one
CID 99565309
16-[(4-chloro-N-hydroxyanilino)methyl]-9-fluoro-11-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-3-one
CID 123539108
[2-[16-[(4-chloro-N-hydroxyanilino)methyl]-6,9-difluoro-11-hydroxy-10,13-dimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] methylsulfanylformate
CID 123404954
S-(fluoromethyl) (6S,8S,9R,10S,11S,13S,16R,17S)-6,9-difluoro-11-hydroxy-16-[[hydroxy-[(5-methylthiophen-2-yl)methyl]amino]methyl]-10,13-dimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthrene-17-carbothioate
CID 129233203
S-prop-2-ynyl (6S,8S,9R,10S,11S,13S,16R,17S)-16-[(4-chloro-N-hydroxyanilino)methyl]-6,9-difluoro-11-hydroxy-10,13-dimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthrene-17-carbothioate
CID 129233450
[2-[(6S,8S,9R,10S,11S,13S,14S,16R,17S)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] pentanoate;2-hydroxybenzoic acid
CID 66629344
methyl (6S,9R,10S,13S,16R,17S)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthrene-17-carboxylate
CID 143220868
fluoromethyl (1S,2S,4R,8R,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-6-(3-phenylpropyl)-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-diene-8-carboxylate
CID 71494417
1-O-benzyl 4-O-[2-[(6S,8S,9R,10S,11S,13S,17S)-6,9-difluoro-11-hydroxy-10,13-dimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] butanedioate
CID 146440349
(6S,9R,10S,11S,13S,14S,16R,17S)-9-chloro-6,11-difluoro-17-(2-hydroxyacetyl)-10,13,16-trimethyl-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-3-one
CID 10409468

Frequently Asked Questions

What is the IUPAC name of 1,9-difluoro-18-hydroxy-15-(2-hydroxyacetyl)-14-[[hydroxy(3-phenylpropyl)amino]methyl]-2,16-dimethyltetracyclo[9.7.0.02,8.012,16]octadeca-3,6,7-trien-5-one?
The IUPAC name of 1,9-difluoro-18-hydroxy-15-(2-hydroxyacetyl)-14-[[hydroxy(3-phenylpropyl)amino]methyl]-2,16-dimethyltetracyclo[9.7.0.02,8.012,16]octadeca-3,6,7-trien-5-one (CID 123602120) is 1,9-difluoro-18-hydroxy-15-(2-hydroxyacetyl)-14-[[hydroxy(3-phenylpropyl)amino]methyl]-2,16-dimethyltetracyclo[9.7.0.02,8.012,16]octadeca-3,6,7-trien-5-one.
What is the SMILES notation for 1,9-difluoro-18-hydroxy-15-(2-hydroxyacetyl)-14-[[hydroxy(3-phenylpropyl)amino]methyl]-2,16-dimethyltetracyclo[9.7.0.02,8.012,16]octadeca-3,6,7-trien-5-one?
The canonical SMILES for 1,9-difluoro-18-hydroxy-15-(2-hydroxyacetyl)-14-[[hydroxy(3-phenylpropyl)amino]methyl]-2,16-dimethyltetracyclo[9.7.0.02,8.012,16]octadeca-3,6,7-trien-5-one is CC12CC(O)C3(F)C(CC(F)C4=C=CC(=O)C=CC43C)C1CC(CN(O)CCCc1ccccc1)C2C(=O)CO.
What is the InChIKey of 1,9-difluoro-18-hydroxy-15-(2-hydroxyacetyl)-14-[[hydroxy(3-phenylpropyl)amino]methyl]-2,16-dimethyltetracyclo[9.7.0.02,8.012,16]octadeca-3,6,7-trien-5-one?
The InChIKey is RQLAPJZNWIPLFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39F2NO5/c1-30-17-28(39)32(34)25(16-26(33)23-11-10-22(37)12-13-31(23,32)2)24(30)15-21(29(30)27(38)19-36)18-35(40)14-6-9-20-7-4-3-5-8-20/h3-5,7-8,10,12-13,21,24-26,28-29,36,39-40H,6,9,14-19H2,1-2H3.
What are the key properties of 1,9-difluoro-18-hydroxy-15-(2-hydroxyacetyl)-14-[[hydroxy(3-phenylpropyl)amino]methyl]-2,16-dimethyltetracyclo[9.7.0.02,8.012,16]octadeca-3,6,7-trien-5-one?
1,9-difluoro-18-hydroxy-15-(2-hydroxyacetyl)-14-[[hydroxy(3-phenylpropyl)amino]methyl]-2,16-dimethyltetracyclo[9.7.0.02,8.012,16]octadeca-3,6,7-trien-5-one has a molecular weight of 555.66 g/mol, XLogP of 4.19, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,9-difluoro-18-hydroxy-15-(2-hydroxyacetyl)-14-[[hydroxy(3-phenylpropyl)amino]methyl]-2,16-dimethyltetracyclo[9.7.0.02,8.012,16]octadeca-3,6,7-trien-5-one is sourced from PubChem (CID 123602120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).