(5R,6R,9R)-5-[2-(3,5-difluorophenyl)ethynyl]-9-[4-(dimethylamino)phenyl]-5-hydroxy-6-methyl-8-oxatetracyclo[8.8.0.02,6.011,16]octadeca-10,16-dien-14-one

C34H35F2NO3 — CID 91484403

IUPAC(5R,6R,9R)-5-[2-(3,5-difluorophenyl)ethynyl]-9-[4-(dimethylamino)phenyl]-5-hydroxy-6-methyl-8-oxatetracyclo[8.8.0.02,6.011,16]octadeca-10,16-dien-14-one
SMILESCN(C)c1ccc([C@H]2OC[C@@]3(C)C(CC[C@@]3(O)C#Cc3cc(F)cc(F)c3)C3CC=C4CC(=O)CCC4=C32)cc1
InChIInChI=1S/C34H35F2NO3/c1-33-20-40-32(22-4-7-26(8-5-22)37(2)3)31-28-11-9-27(38)18-23(28)6-10-29(31)30(33)13-15-34(33,39)14-12-21-16-24(35)19-25(36)17-21/h4-8,16-17,19,29-30,32,39H,9-11,13,15,18,20H2,1-3H3/t29?,30?,32-,33+,34+/m1/s1
InChIKeyKLSNUVROOZKLQZ-YZPDVROPSA-N
MW543.65 g/mol
LogP6.30
Rot. Bonds2

About (5R,6R,9R)-5-[2-(3,5-difluorophenyl)ethynyl]-9-[4-(dimethylamino)phenyl]-5-hydroxy-6-methyl-8-oxatetracyclo[8.8.0.02,6.011,16]octadeca-10,16-dien-14-one

(5R,6R,9R)-5-[2-(3,5-difluorophenyl)ethynyl]-9-[4-(dimethylamino)phenyl]-5-hydroxy-6-methyl-8-oxatetracyclo[8.8.0.02,6.011,16]octadeca-10,16-dien-14-one (PubChem CID 91484403) has the molecular formula C34H35F2NO3 and a molecular weight of 543.65 g/mol. Its IUPAC name is (5R,6R,9R)-5-[2-(3,5-difluorophenyl)ethynyl]-9-[4-(dimethylamino)phenyl]-5-hydroxy-6-methyl-8-oxatetracyclo[8.8.0.02,6.011,16]octadeca-10,16-dien-14-one.

Molecular Properties

Compound Name(5R,6R,9R)-5-[2-(3,5-difluorophenyl)ethynyl]-9-[4-(dimethylamino)phenyl]-5-hydroxy-6-methyl-8-oxatetracyclo[8.8.0.02,6.011,16]octadeca-10,16-dien-14-one
PubChem CID91484403
Molecular FormulaC34H35F2NO3
Molecular Weight543.65 g/mol
Exact Mass543.26
IUPAC Name(5R,6R,9R)-5-[2-(3,5-difluorophenyl)ethynyl]-9-[4-(dimethylamino)phenyl]-5-hydroxy-6-methyl-8-oxatetracyclo[8.8.0.02,6.011,16]octadeca-10,16-dien-14-one
SMILESCN(C)c1ccc([C@H]2OC[C@@]3(C)C(CC[C@@]3(O)C#Cc3cc(F)cc(F)c3)C3CC=C4CC(=O)CCC4=C32)cc1
InChIInChI=1S/C34H35F2NO3/c1-33-20-40-32(22-4-7-26(8-5-22)37(2)3)31-28-11-9-27(38)18-23(28)6-10-29(31)30(33)13-15-34(33,39)14-12-21-16-24(35)19-25(36)17-21/h4-8,16-17,19,29-30,32,39H,9-11,13,15,18,20H2,1-3H3/t29?,30?,32-,33+,34+/m1/s1
InChIKeyKLSNUVROOZKLQZ-YZPDVROPSA-N
XLogP6.30
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.65
LogP ≤ 56.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (5R,6R,9R)-5-[2-(3,5-difluorophenyl)ethynyl]-9-[4-(dimethylamino)phenyl]-5-hydroxy-6-methyl-8-oxatetracyclo[8.8.0.02,6.011,16]octadeca-10,16-dien-14-one with MolForge

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Related Compounds

(5R)-5-[2-(3,5-difluorophenyl)ethynyl]-10-[4-(dimethylamino)phenyl]-6,9-dioxapentacyclo[9.8.0.02,7.05,7.012,17]nonadeca-11,16-dien-15-one
CID 89268605
(5R,6R,9R)-9-(4-methoxyphenyl)-6-methyl-3'-methylidenespiro[8-oxatetracyclo[8.8.0.02,6.011,16]octadeca-10,16-diene-5,2'-oxolane]-14-one
CID 91228789
(11R,17S)-17-acetyl-11-[4-(dimethylamino)phenyl]-13-methyl-17-prop-1-ynyl-1,2,4,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
CID 91071862
2-[2-[(8S,11R,13S,14S,17S)-11-[4-(dimethylamino)phenyl]-17-hydroxy-13-methyl-3-oxo-1,2,4,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]ethynyl-(2-oxo-1,3-oxazolidin-3-yl)phosphoryl]-1,2-oxazolidin-3-one
CID 91130815
(1S,3aR,3bS,10R,11aS)-10-[4-(dimethylamino)phenyl]-1-[2-(2-fluorophenyl)ethynyl]-1-hydroxy-11a-methyl-3,3a,3b,6,8,9,10,11-octahydro-2H-indeno[4,5-c]isochromen-7-one
CID 90946757
(1S,2S,5S,6R,9R)-9-[4-(dimethylamino)phenyl]-5-hydroxy-6-methyl-5-(1,1,2,2,2-pentafluoroethyl)-8-oxatetracyclo[8.8.0.02,6.011,16]octadeca-10,15-dien-14-one
CID 45270774
(1S,3aR,3bS,10R,11aS)-10-[4-(dimethylamino)phenyl]-1-hydroxy-11a-methyl-1-[2-[2-(trifluoromethyl)phenyl]ethynyl]-3,3a,3b,6,8,9,10,11-octahydro-2H-indeno[4,5-c]isochromen-7-one
CID 91038789
(5R)-10-[4-(dimethylamino)phenyl]-5-[2-(4-fluorophenyl)ethynyl]-6,9-dioxapentacyclo[9.8.0.02,7.05,7.012,17]nonadeca-11,16-dien-15-one
CID 89268622
(8S,11R,13S,14S,17S)-11-(3,5-difluoro-4-methylphenyl)-17-[2-[4-(dimethylamino)phenyl]ethynyl]-17-hydroxy-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
CID 129304854
(1S,2S,5R,6R,9R)-5-hydroxy-9-(4-methoxyphenyl)-6-methyl-5-prop-1-ynyl-8-oxatetracyclo[8.8.0.02,6.011,16]octadeca-10,15-dien-14-one
CID 45267360
[(13S,17R)-17-(2-chloroacetyl)-11-[4-(dimethylamino)phenyl]-13-methyl-3-oxo-1,2,4,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 91296286
[(11R,17R)-11-[4-(dimethylamino)phenyl]-17-(2-methoxyacetyl)-13-methyl-3-oxo-1,2,4,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 91106378

Frequently Asked Questions

What is the IUPAC name of (5R,6R,9R)-5-[2-(3,5-difluorophenyl)ethynyl]-9-[4-(dimethylamino)phenyl]-5-hydroxy-6-methyl-8-oxatetracyclo[8.8.0.02,6.011,16]octadeca-10,16-dien-14-one?
The IUPAC name of (5R,6R,9R)-5-[2-(3,5-difluorophenyl)ethynyl]-9-[4-(dimethylamino)phenyl]-5-hydroxy-6-methyl-8-oxatetracyclo[8.8.0.02,6.011,16]octadeca-10,16-dien-14-one (CID 91484403) is (5R,6R,9R)-5-[2-(3,5-difluorophenyl)ethynyl]-9-[4-(dimethylamino)phenyl]-5-hydroxy-6-methyl-8-oxatetracyclo[8.8.0.02,6.011,16]octadeca-10,16-dien-14-one.
What is the SMILES notation for (5R,6R,9R)-5-[2-(3,5-difluorophenyl)ethynyl]-9-[4-(dimethylamino)phenyl]-5-hydroxy-6-methyl-8-oxatetracyclo[8.8.0.02,6.011,16]octadeca-10,16-dien-14-one?
The canonical SMILES for (5R,6R,9R)-5-[2-(3,5-difluorophenyl)ethynyl]-9-[4-(dimethylamino)phenyl]-5-hydroxy-6-methyl-8-oxatetracyclo[8.8.0.02,6.011,16]octadeca-10,16-dien-14-one is CN(C)c1ccc([C@H]2OC[C@@]3(C)C(CC[C@@]3(O)C#Cc3cc(F)cc(F)c3)C3CC=C4CC(=O)CCC4=C32)cc1.
What is the InChIKey of (5R,6R,9R)-5-[2-(3,5-difluorophenyl)ethynyl]-9-[4-(dimethylamino)phenyl]-5-hydroxy-6-methyl-8-oxatetracyclo[8.8.0.02,6.011,16]octadeca-10,16-dien-14-one?
The InChIKey is KLSNUVROOZKLQZ-YZPDVROPSA-N. The full InChI is InChI=1S/C34H35F2NO3/c1-33-20-40-32(22-4-7-26(8-5-22)37(2)3)31-28-11-9-27(38)18-23(28)6-10-29(31)30(33)13-15-34(33,39)14-12-21-16-24(35)19-25(36)17-21/h4-8,16-17,19,29-30,32,39H,9-11,13,15,18,20H2,1-3H3/t29?,30?,32-,33+,34+/m1/s1.
What are the key properties of (5R,6R,9R)-5-[2-(3,5-difluorophenyl)ethynyl]-9-[4-(dimethylamino)phenyl]-5-hydroxy-6-methyl-8-oxatetracyclo[8.8.0.02,6.011,16]octadeca-10,16-dien-14-one?
(5R,6R,9R)-5-[2-(3,5-difluorophenyl)ethynyl]-9-[4-(dimethylamino)phenyl]-5-hydroxy-6-methyl-8-oxatetracyclo[8.8.0.02,6.011,16]octadeca-10,16-dien-14-one has a molecular weight of 543.65 g/mol, XLogP of 6.30, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6R,9R)-5-[2-(3,5-difluorophenyl)ethynyl]-9-[4-(dimethylamino)phenyl]-5-hydroxy-6-methyl-8-oxatetracyclo[8.8.0.02,6.011,16]octadeca-10,16-dien-14-one is sourced from PubChem (CID 91484403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).